4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid

C29H32N2O7 — CID 53311767

IUPAC4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CCC314
InChIInChI=1S/C29H32N2O7/c32-20-10-11-29(36)22-14-18-6-9-21(37-27(35)30-19-7-4-17(5-8-19)26(33)34)24-23(18)28(29,25(20)38-24)12-13-31(22)15-16-2-1-3-16/h4-9,16,20,22,25,32,36H,1-3,10-15H2,(H,30,35)(H,33,34)/t20-,22+,25-,28?,29+/m0/s1
InChIKeyJVISNYLFEZYLOQ-DMWWWLJKSA-N
MW520.58 g/mol
LogP3.31
Rot. Bonds5

About 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid

4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid (PubChem CID 53311767) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid
PubChem CID53311767
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CCC314
InChIInChI=1S/C29H32N2O7/c32-20-10-11-29(36)22-14-18-6-9-21(37-27(35)30-19-7-4-17(5-8-19)26(33)34)24-23(18)28(29,25(20)38-24)12-13-31(22)15-16-2-1-3-16/h4-9,16,20,22,25,32,36H,1-3,10-15H2,(H,30,35)(H,33,34)/t20-,22+,25-,28?,29+/m0/s1
InChIKeyJVISNYLFEZYLOQ-DMWWWLJKSA-N
XLogP3.31
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

4-[2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 123342646
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200787
3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054725
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 71004284
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200785
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] carbonate
CID 59384211
[(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate
CID 163486772
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid?
The IUPAC name of 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid (CID 53311767) is 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid.
What is the SMILES notation for 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid?
The canonical SMILES for 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CCC314.
What is the InChIKey of 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid?
The InChIKey is JVISNYLFEZYLOQ-DMWWWLJKSA-N. The full InChI is InChI=1S/C29H32N2O7/c32-20-10-11-29(36)22-14-18-6-9-21(37-27(35)30-19-7-4-17(5-8-19)26(33)34)24-23(18)28(29,25(20)38-24)12-13-31(22)15-16-2-1-3-16/h4-9,16,20,22,25,32,36H,1-3,10-15H2,(H,30,35)(H,33,34)/t20-,22+,25-,28?,29+/m0/s1.
What are the key properties of 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid?
4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid has a molecular weight of 520.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid is sourced from PubChem (CID 53311767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).