4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid

C30H32N2O6 — CID 68977723

IUPAC4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C30H32N2O6/c33-21-9-8-20-15-23-30(31-24(35)10-5-17-3-6-19(7-4-17)28(36)37)12-11-22(34)27-29(30,25(20)26(21)38-27)13-14-32(23)16-18-1-2-18/h3-4,6-9,18,23,27,33H,1-2,5,10-16H2,(H,31,35)(H,36,37)/t23-,27+,29+,30?/m1/s1
InChIKeyJOCQMAYSVCFIIC-MDHGGGLDSA-N
MW516.59 g/mol
LogP2.98
Rot. Bonds7

About 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid

4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 68977723) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID68977723
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C30H32N2O6/c33-21-9-8-20-15-23-30(31-24(35)10-5-17-3-6-19(7-4-17)28(36)37)12-11-22(34)27-29(30,25(20)26(21)38-27)13-14-32(23)16-18-1-2-18/h3-4,6-9,18,23,27,33H,1-2,5,10-16H2,(H,31,35)(H,36,37)/t23-,27+,29+,30?/m1/s1
InChIKeyJOCQMAYSVCFIIC-MDHGGGLDSA-N
XLogP2.98
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic 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

N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 68867379
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-4a-(methylamino)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70691646
(4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)
CID 158578978
N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide
CID 77050707
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 69278177
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
CID 5486727
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,12bS)-3-(cyclopropylmethyl)-4a-fluoro-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70504019
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 11849249
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid (CID 68977723) is 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is JOCQMAYSVCFIIC-MDHGGGLDSA-N. The full InChI is InChI=1S/C30H32N2O6/c33-21-9-8-20-15-23-30(31-24(35)10-5-17-3-6-19(7-4-17)28(36)37)12-11-22(34)27-29(30,25(20)26(21)38-27)13-14-32(23)16-18-1-2-18/h3-4,6-9,18,23,27,33H,1-2,5,10-16H2,(H,31,35)(H,36,37)/t23-,27+,29+,30?/m1/s1.
What are the key properties of 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 516.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 68977723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).