4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C58H59N13O5 — CID 144902029

IUPAC4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCC2(CCN(Cc3cnc4oc5c(N6CCOC(c7ccc(-c8nc(N9CCOCC9)c9oc%10ncc(CN%11CC%12COC(C%12)C%11)cc%10c9n8)c8cc[nH]c78)C6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1
InChIInChI=1S/C58H59N13O5/c1-67-13-9-58(32-67)10-14-68(33-58)26-34-22-43-49-51(76-57(43)61-24-34)55(66-52(63-49)40-3-2-4-45-38(40)7-11-59-45)71-17-20-73-46(30-71)42-6-5-41(39-8-12-60-47(39)42)53-64-48-44-23-35(27-69-28-36-21-37(29-69)74-31-36)25-62-56(44)75-50(48)54(65-53)70-15-18-72-19-16-70/h2-8,11-12,22-25,36-37,46,59-60H,9-10,13-21,26-33H2,1H3
InChIKeyXBVDUUSSAMQOKW-UHFFFAOYSA-N
MW1018.20 g/mol
LogP8.31
Rot. Bonds9

About 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]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)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 144902029) has the molecular formula C58H59N13O5 and a molecular weight of 1018.20 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID144902029
Molecular FormulaC58H59N13O5
Molecular Weight1018.20 g/mol
Exact Mass1017.48
IUPAC Name4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCC2(CCN(Cc3cnc4oc5c(N6CCOC(c7ccc(-c8nc(N9CCOCC9)c9oc%10ncc(CN%11CC%12COC(C%12)C%11)cc%10c9n8)c8cc[nH]c78)C6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1
InChIInChI=1S/C58H59N13O5/c1-67-13-9-58(32-67)10-14-68(33-58)26-34-22-43-49-51(76-57(43)61-24-34)55(66-52(63-49)40-3-2-4-45-38(40)7-11-59-45)71-17-20-73-46(30-71)42-6-5-41(39-8-12-60-47(39)42)53-64-48-44-23-35(27-69-28-36-21-37(29-69)74-31-36)25-62-56(44)75-50(48)54(65-53)70-15-18-72-19-16-70/h2-8,11-12,22-25,36-37,46,59-60H,9-10,13-21,26-33H2,1H3
InChIKeyXBVDUUSSAMQOKW-UHFFFAOYSA-N
XLogP8.31
TPSA179.09 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.20
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 46205562
2-(1H-Indol-4-yl)-4,8-di-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50991007
3-{4-[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-piperazin-1-yl}-propionitrile
CID 50991102
4-Morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992288
2,8-Bis-(1H-indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992289
US9580442, Example F
CID 50992290
(E)-3-[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl]-N,N-dimethylacrylamide
CID 50992291
[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-dimethyl-amine
CID 50992382
US9580442, Example I
CID 50992383
US9580442, Example J
CID 50992384
2-(1H-Indol-4-yl)-4-morpholin-4-yl-8-morpholin-4-ylmethyl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992385
[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-(2-methoxy-ethyl)-methyl-amine
CID 50992386

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 144902029) is 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CN1CCC2(CCN(Cc3cnc4oc5c(N6CCOC(c7ccc(-c8nc(N9CCOCC9)c9oc%10ncc(CN%11CC%12COC(C%12)C%11)cc%10c9n8)c8cc[nH]c78)C6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1.
What is the InChIKey of 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is XBVDUUSSAMQOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59N13O5/c1-67-13-9-58(32-67)10-14-68(33-58)26-34-22-43-49-51(76-57(43)61-24-34)55(66-52(63-49)40-3-2-4-45-38(40)7-11-59-45)71-17-20-73-46(30-71)42-6-5-41(39-8-12-60-47(39)42)53-64-48-44-23-35(27-69-28-36-21-37(29-69)74-31-36)25-62-56(44)75-50(48)54(65-53)70-15-18-72-19-16-70/h2-8,11-12,22-25,36-37,46,59-60H,9-10,13-21,26-33H2,1H3.
What are the key properties of 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]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)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1018.20 g/mol, XLogP of 8.31, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-[2-[4-[6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 144902029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).