(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C26H40N2O3 — CID 133078380

IUPAC(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)C1CCCC1
InChIInChI=1S/C26H40N2O3/c1-20(2)18-22-19-31-24-15-9-8-14-23(24)26(30)27(3)16-10-4-5-11-17-28(22)25(29)21-12-6-7-13-21/h8-9,14-15,20-22H,4-7,10-13,16-19H2,1-3H3/t22-/m0/s1
InChIKeyHJJQZMUOARXCED-QFIPXVFZSA-N
MW428.62 g/mol
LogP5.14
Rot. Bonds3

About (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133078380) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID133078380
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)C1CCCC1
InChIInChI=1S/C26H40N2O3/c1-20(2)18-22-19-31-24-15-9-8-14-23(24)26(30)27(3)16-10-4-5-11-17-28(22)25(29)21-12-6-7-13-21/h8-9,14-15,20-22H,4-7,10-13,16-19H2,1-3H3/t22-/m0/s1
InChIKeyHJJQZMUOARXCED-QFIPXVFZSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one with MolForge

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Related Compounds

(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)-10-methyl-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079786
(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155990915
(4S)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077944
(4S)-5-[2-(4-chlorophenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077825
(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078259
(4S)-5-[2-(3-methoxyphenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133078599
(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
(3S,8R)-9-(cyclohexanecarbonyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077967
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (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) is (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)C1CCCC1.
What is the InChIKey of (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is HJJQZMUOARXCED-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-20(2)18-22-19-31-24-15-9-8-14-23(24)26(30)27(3)16-10-4-5-11-17-28(22)25(29)21-12-6-7-13-21/h8-9,14-15,20-22H,4-7,10-13,16-19H2,1-3H3/t22-/m0/s1.
What are the key properties of (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 428.62 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).