1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid

C35H42N2O10 — CID 69299999

IUPAC1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C1C(Cc2ccccc2)CCN1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C31H36N2O4.C4H6O6/c34-24-9-8-21-17-25-31(36)12-10-23(33-14-11-22(29(33)35)16-19-4-2-1-3-5-19)28-30(31,26(21)27(24)37-28)13-15-32(25)18-20-6-7-20;5-1(3(7)8)2(6)4(9)10/h1-5,8-9,20,22-23,25,28,34,36H,6-7,10-18H2;1-2,5-6H,(H,7,8)(H,9,10)/t22?,23-,25-,28+,30+,31-;/m1./s1
InChIKeyDCSMFPTZAVSKBL-DBQOJZBNSA-N
MW650.73 g/mol
LogP1.29
Rot. Bonds8

About 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid

1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid (PubChem CID 69299999) has the molecular formula C35H42N2O10 and a molecular weight of 650.73 g/mol. Its IUPAC name is 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
PubChem CID69299999
Molecular FormulaC35H42N2O10
Molecular Weight650.73 g/mol
Exact Mass650.28
IUPAC Name1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C1C(Cc2ccccc2)CCN1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C31H36N2O4.C4H6O6/c34-24-9-8-21-17-25-31(36)12-10-23(33-14-11-22(29(33)35)16-19-4-2-1-3-5-19)28-30(31,26(21)27(24)37-28)13-15-32(25)18-20-6-7-20;5-1(3(7)8)2(6)4(9)10/h1-5,8-9,20,22-23,25,28,34,36H,6-7,10-18H2;1-2,5-6H,(H,7,8)(H,9,10)/t22?,23-,25-,28+,30+,31-;/m1./s1
InChIKeyDCSMFPTZAVSKBL-DBQOJZBNSA-N
XLogP1.29
TPSA188.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

1-[(4R,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]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 69300158
1-[(4R,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]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 69300159
1-[(4R,4aS,7R,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]-3,4-diphenylpyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 69300173
1-[(4R,4aS,7R,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]pyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 66990995
1-[(4R,4aS,7R,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]-3-butylpyrrolidin-2-one
CID 69299226
(3E)-1-[(4S,4aS,7R,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]-3-(2-phenylethylidene)pyrrolidin-2-one
CID 58603817
3-[(4R,7R,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]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid
CID 87772160
1-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrolidin-2-one
CID 69299930
1-[(4R,7R,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]-3,4-diphenylpyrrole-2,5-dione
CID 69300180
6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56660736
(4aS,6S,7aR,12bS)-6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10025764
1-[(4R,4aS,7R,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]pyrrole-2,5-dione;methane
CID 159724458

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid (CID 69299999) is 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C1C(Cc2ccccc2)CCN1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
The InChIKey is DCSMFPTZAVSKBL-DBQOJZBNSA-N. The full InChI is InChI=1S/C31H36N2O4.C4H6O6/c34-24-9-8-21-17-25-31(36)12-10-23(33-14-11-22(29(33)35)16-19-4-2-1-3-5-19)28-30(31,26(21)27(24)37-28)13-15-32(25)18-20-6-7-20;5-1(3(7)8)2(6)4(9)10/h1-5,8-9,20,22-23,25,28,34,36H,6-7,10-18H2;1-2,5-6H,(H,7,8)(H,9,10)/t22?,23-,25-,28+,30+,31-;/m1./s1.
What are the key properties of 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid?
1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid has a molecular weight of 650.73 g/mol, XLogP of 1.29, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aS,7R,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]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69299999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).