4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine

C104H107N25O11 — CID 159029378

IUPAC4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine
SMILESCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.COCCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CCOCC5)cc4c3n2)c2cc[nH]c2c1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(N5CCOCC5)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H29N7O2.C26H26N6O3.C26H28N6O3.C25H24N6O3/c1-32-7-9-33(10-8-32)17-18-15-21-23-24(36-27(21)29-16-18)26(34-11-13-35-14-12-34)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22;1-2-19(18-4-5-27-21(18)3-1)24-29-22-20-14-17(16-31-6-10-33-11-7-31)15-28-26(20)35-23(22)25(30-24)32-8-12-34-13-9-32;1-31(8-11-33-2)16-17-14-20-22-23(35-26(20)28-15-17)25(32-9-12-34-13-10-32)30-24(29-22)19-4-3-5-21-18(19)6-7-27-21;1-2-18(17-4-5-26-20(17)3-1)23-28-21-19-14-16(30-6-10-32-11-7-30)15-27-25(19)34-22(21)24(29-23)31-8-12-33-13-9-31/h2-6,15-16,28H,7-14,17H2,1H3;1-5,14-15,27H,6-13,16H2;3-7,14-15,27H,8-13,16H2,1-2H3;1-5,14-15,26H,6-13H2
InChIKeyJURLVVGMQMZBBE-UHFFFAOYSA-N
MW1883.16 g/mol
LogP14.52
Rot. Bonds18

About 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine

4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine (PubChem CID 159029378) has the molecular formula C104H107N25O11 and a molecular weight of 1883.16 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine
PubChem CID159029378
Molecular FormulaC104H107N25O11
Molecular Weight1883.16 g/mol
Exact Mass1881.86
IUPAC Name4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine
SMILESCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.COCCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CCOCC5)cc4c3n2)c2cc[nH]c2c1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(N5CCOCC5)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H29N7O2.C26H26N6O3.C26H28N6O3.C25H24N6O3/c1-32-7-9-33(10-8-32)17-18-15-21-23-24(36-27(21)29-16-18)26(34-11-13-35-14-12-34)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22;1-2-19(18-4-5-27-21(18)3-1)24-29-22-20-14-17(16-31-6-10-33-11-7-31)15-28-26(20)35-23(22)25(30-24)32-8-12-34-13-9-32;1-31(8-11-33-2)16-17-14-20-22-23(35-26(20)28-15-17)25(32-9-12-34-13-10-32)30-24(29-22)19-4-3-5-21-18(19)6-7-27-21;1-2-18(17-4-5-26-20(17)3-1)23-28-21-19-14-16(30-6-10-32-11-7-30)15-27-25(19)34-22(21)24(29-23)31-8-12-33-13-9-31/h2-6,15-16,28H,7-14,17H2,1H3;1-5,14-15,27H,6-13,16H2;3-7,14-15,27H,8-13,16H2,1-2H3;1-5,14-15,26H,6-13H2
InChIKeyJURLVVGMQMZBBE-UHFFFAOYSA-N
XLogP14.52
TPSA364.17 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.16
LogP ≤ 514.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine (CID 159029378) is 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine is CN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.COCCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CCOCC5)cc4c3n2)c2cc[nH]c2c1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(N5CCOCC5)cc4c3n2)c2cc[nH]c2c1.
What is the InChIKey of 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine?
The InChIKey is JURLVVGMQMZBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C26H26N6O3.C26H28N6O3.C25H24N6O3/c1-32-7-9-33(10-8-32)17-18-15-21-23-24(36-27(21)29-16-18)26(34-11-13-35-14-12-34)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22;1-2-19(18-4-5-27-21(18)3-1)24-29-22-20-14-17(16-31-6-10-33-11-7-31)15-28-26(20)35-23(22)25(30-24)32-8-12-34-13-9-32;1-31(8-11-33-2)16-17-14-20-22-23(35-26(20)28-15-17)25(32-9-12-34-13-10-32)30-24(29-22)19-4-3-5-21-18(19)6-7-27-21;1-2-18(17-4-5-26-20(17)3-1)23-28-21-19-14-16(30-6-10-32-11-7-30)15-27-25(19)34-22(21)24(29-23)31-8-12-33-13-9-31/h2-6,15-16,28H,7-14,17H2,1H3;1-5,14-15,27H,6-13,16H2;3-7,14-15,27H,8-13,16H2,1-2H3;1-5,14-15,26H,6-13H2.
What are the key properties of 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine?
4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine has a molecular weight of 1883.16 g/mol, XLogP of 14.52, 18 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(morpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 159029378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).