4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C30H37N7O3S — CID 11628421

IUPAC4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C30H37N7O3S/c1-30(2)16-22-23(19-40-30)27(36-10-14-39-15-11-36)34-29-24(22)25-26(41-29)28(33-20-32-25)37(18-21-4-3-5-31-17-21)7-6-35-8-12-38-13-9-35/h3-5,17,20H,6-16,18-19H2,1-2H3
InChIKeyWOWBDVWWSBMFRA-UHFFFAOYSA-N
MW575.74 g/mol
LogP3.66
Rot. Bonds7

About 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 11628421) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID11628421
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C30H37N7O3S/c1-30(2)16-22-23(19-40-30)27(36-10-14-39-15-11-36)34-29-24(22)25-26(41-29)28(33-20-32-25)37(18-21-4-3-5-31-17-21)7-6-35-8-12-38-13-9-35/h3-5,17,20H,6-16,18-19H2,1-2H3
InChIKeyWOWBDVWWSBMFRA-UHFFFAOYSA-N
XLogP3.66
TPSA88.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 11628421) is 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is WOWBDVWWSBMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-30(2)16-22-23(19-40-30)27(36-10-14-39-15-11-36)34-29-24(22)25-26(41-29)28(33-20-32-25)37(18-21-4-3-5-31-17-21)7-6-35-8-12-38-13-9-35/h3-5,17,20H,6-16,18-19H2,1-2H3.
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 575.74 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 11628421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).