(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid

C27H31NO4 — CID 142624454

IUPAC(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid
SMILESCC1CC(C)(C)[C@@H]2[C@H]1c1c(cc(C3CCCC3)c3c1CCO3)-c1cc(=O)c(C(=O)O)cn12
InChIInChI=1S/C27H31NO4/c1-14-12-27(2,3)25-22(14)23-16-8-9-32-24(16)17(15-6-4-5-7-15)10-18(23)20-11-21(29)19(26(30)31)13-28(20)25/h10-11,13-15,22,25H,4-9,12H2,1-3H3,(H,30,31)/t14?,22-,25+/m1/s1
InChIKeyGZNIYCOPLDOROD-HKHKXJRJSA-N
MW433.55 g/mol
LogP5.51
Rot. Bonds2

About (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid

(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid (PubChem CID 142624454) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid
PubChem CID142624454
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid
SMILESCC1CC(C)(C)[C@@H]2[C@H]1c1c(cc(C3CCCC3)c3c1CCO3)-c1cc(=O)c(C(=O)O)cn12
InChIInChI=1S/C27H31NO4/c1-14-12-27(2,3)25-22(14)23-16-8-9-32-24(16)17(15-6-4-5-7-15)10-18(23)20-11-21(29)19(26(30)31)13-28(20)25/h10-11,13-15,22,25H,4-9,12H2,1-3H3,(H,30,31)/t14?,22-,25+/m1/s1
InChIKeyGZNIYCOPLDOROD-HKHKXJRJSA-N
XLogP5.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid 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

(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 139342123
(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336149
19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid
CID 146515248
5-tert-butyl-9-oxo-12-pyrrolidin-1-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336179
(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328741
(5S)-5-tert-butyl-12-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328902
(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 162187535
12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336213
(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 153411345
(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328891
10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 126509025

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid?
The IUPAC name of (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid (CID 142624454) is (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid.
What is the SMILES notation for (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid?
The canonical SMILES for (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid is CC1CC(C)(C)[C@@H]2[C@H]1c1c(cc(C3CCCC3)c3c1CCO3)-c1cc(=O)c(C(=O)O)cn12.
What is the InChIKey of (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid?
The InChIKey is GZNIYCOPLDOROD-HKHKXJRJSA-N. The full InChI is InChI=1S/C27H31NO4/c1-14-12-27(2,3)25-22(14)23-16-8-9-32-24(16)17(15-6-4-5-7-15)10-18(23)20-11-21(29)19(26(30)31)13-28(20)25/h10-11,13-15,22,25H,4-9,12H2,1-3H3,(H,30,31)/t14?,22-,25+/m1/s1.
What are the key properties of (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid?
(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid is sourced from PubChem (CID 142624454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).