2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C29H30N2O6 — CID 176864214

IUPAC2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(C3=CC[C@]4(CC3)CN(C)C(=O)O4)c(C)c(=O)c2c1
InChIInChI=1S/C29H30N2O6/c1-16-13-21(18(3)30-23-8-6-5-7-20(23)27(33)34)26-22(14-16)24(32)17(2)25(36-26)19-9-11-29(12-10-19)15-31(4)28(35)37-29/h5-9,13-14,18,30H,10-12,15H2,1-4H3,(H,33,34)/t18-,29+/m1/s1
InChIKeyGHBDZFDJWHVDOA-LBEKAKSKSA-N
MW502.57 g/mol
LogP5.67
Rot. Bonds5

About 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 176864214) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID176864214
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(C3=CC[C@]4(CC3)CN(C)C(=O)O4)c(C)c(=O)c2c1
InChIInChI=1S/C29H30N2O6/c1-16-13-21(18(3)30-23-8-6-5-7-20(23)27(33)34)26-22(14-16)24(32)17(2)25(36-26)19-9-11-29(12-10-19)15-31(4)28(35)37-29/h5-9,13-14,18,30H,10-12,15H2,1-4H3,(H,33,34)/t18-,29+/m1/s1
InChIKeyGHBDZFDJWHVDOA-LBEKAKSKSA-N
XLogP5.67
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864704
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
potassium;3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide;ethane
CID 166111131
2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid
CID 176864322
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 176864214) is 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(C3=CC[C@]4(CC3)CN(C)C(=O)O4)c(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is GHBDZFDJWHVDOA-LBEKAKSKSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-16-13-21(18(3)30-23-8-6-5-7-20(23)27(33)34)26-22(14-16)24(32)17(2)25(36-26)19-9-11-29(12-10-19)15-31(4)28(35)37-29/h5-9,13-14,18,30H,10-12,15H2,1-4H3,(H,33,34)/t18-,29+/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 502.57 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 176864214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).