(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

C26H40N2O3 — CID 133079325

IUPAC(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
SMILESCCN1CCCCN(C(=O)CC2CCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C26H40N2O3/c1-4-27-15-9-10-16-28(25(29)18-21-11-5-6-12-21)22(17-20(2)3)19-31-24-14-8-7-13-23(24)26(27)30/h7-8,13-14,20-22H,4-6,9-12,15-19H2,1-3H3/t22-/m0/s1
InChIKeyWPOOCEUYGUVDRI-QFIPXVFZSA-N
MW428.62 g/mol
LogP5.14
Rot. Bonds5

About (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

(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 (PubChem CID 133079325) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133079325
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name(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
SMILESCCN1CCCCN(C(=O)CC2CCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C26H40N2O3/c1-4-27-15-9-10-16-28(25(29)18-21-11-5-6-12-21)22(17-20(2)3)19-31-24-14-8-7-13-23(24)26(27)30/h7-8,13-14,20-22H,4-6,9-12,15-19H2,1-3H3/t22-/m0/s1
InChIKeyWPOOCEUYGUVDRI-QFIPXVFZSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-(2-cyclopentylacetyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

(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
(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)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078595
(4S)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078208
(4S)-12-ethyl-5-[2-(2-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994423
(4S)-11-ethyl-5-[2-(4-methylphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078246
(4S)-10-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079364
(4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077952
(4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077851
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078501
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077891

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCN(C(=O)CC2CCCC2)[C@@H](CC(C)C)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is WPOOCEUYGUVDRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-4-27-15-9-10-16-28(25(29)18-21-11-5-6-12-21)22(17-20(2)3)19-31-24-14-8-7-13-23(24)26(27)30/h7-8,13-14,20-22H,4-6,9-12,15-19H2,1-3H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.62 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133079325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).