2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone

C27H36N2O2 — CID 133079206

IUPAC2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
SMILESCC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CC1CCCC1
InChIInChI=1S/C27H36N2O2/c1-20(2)15-24-19-31-26-14-8-6-11-22(26)17-28-25-13-7-5-12-23(25)18-29(24)27(30)16-21-9-3-4-10-21/h5-8,11-14,20-21,24,28H,3-4,9-10,15-19H2,1-2H3/t24-/m0/s1
InChIKeyROTJOICAFXRAAU-DEOSSOPVSA-N
MW420.60 g/mol
LogP6.01
Rot. Bonds4

About 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone

2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone (PubChem CID 133079206) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
PubChem CID133079206
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
SMILESCC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CC1CCCC1
InChIInChI=1S/C27H36N2O2/c1-20(2)15-24-19-31-26-14-8-6-11-22(26)17-28-25-13-7-5-12-23(25)18-29(24)27(30)16-21-9-3-4-10-21/h5-8,11-14,20-21,24,28H,3-4,9-10,15-19H2,1-2H3/t24-/m0/s1
InChIKeyROTJOICAFXRAAU-DEOSSOPVSA-N
XLogP6.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 133079108
2-(2-chlorophenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 155994242
[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone
CID 155994368
(4S)-5-(2-cyclopentylacetyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079325
[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 133078373
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4S)-5-(3-cyclopentylpropanoyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079405
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
(4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079527
(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993885
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95327783
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone (CID 133079206) is 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone is CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
The InChIKey is ROTJOICAFXRAAU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-20(2)15-24-19-31-26-14-8-6-11-22(26)17-28-25-13-7-5-12-23(25)18-29(24)27(30)16-21-9-3-4-10-21/h5-8,11-14,20-21,24,28H,3-4,9-10,15-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone has a molecular weight of 420.60 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone is sourced from PubChem (CID 133079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).