19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one

C29H35N3O2 — CID 91278892

IUPAC19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one
SMILESO=C1Cn2c(c(C3CCCCC3)c3ccccc32)-c2ccccc2CN1CCN1CCOCC1
InChIInChI=1S/C29H35N3O2/c33-27-21-32-26-13-7-6-12-25(26)28(22-8-2-1-3-9-22)29(32)24-11-5-4-10-23(24)20-31(27)15-14-30-16-18-34-19-17-30/h4-7,10-13,22H,1-3,8-9,14-21H2
InChIKeyYPVKBUFAPOVZIT-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.03
Rot. Bonds4

About 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one

19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one (PubChem CID 91278892) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one.

Molecular Properties

Compound Name19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one
PubChem CID91278892
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one
SMILESO=C1Cn2c(c(C3CCCCC3)c3ccccc32)-c2ccccc2CN1CCN1CCOCC1
InChIInChI=1S/C29H35N3O2/c33-27-21-32-26-13-7-6-12-25(26)28(22-8-2-1-3-9-22)29(32)24-11-5-4-10-23(24)20-31(27)15-14-30-16-18-34-19-17-30/h4-7,10-13,22H,1-3,8-9,14-21H2
InChIKeyYPVKBUFAPOVZIT-UHFFFAOYSA-N
XLogP5.03
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one?
The IUPAC name of 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one (CID 91278892) is 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one.
What is the SMILES notation for 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one?
The canonical SMILES for 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one is O=C1Cn2c(c(C3CCCCC3)c3ccccc32)-c2ccccc2CN1CCN1CCOCC1.
What is the InChIKey of 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one?
The InChIKey is YPVKBUFAPOVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c33-27-21-32-26-13-7-6-12-25(26)28(22-8-2-1-3-9-22)29(32)24-11-5-4-10-23(24)20-31(27)15-14-30-16-18-34-19-17-30/h4-7,10-13,22H,1-3,8-9,14-21H2.
What are the key properties of 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one?
19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one has a molecular weight of 457.62 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one is sourced from PubChem (CID 91278892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).