(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C31H35N3O6 — CID 91512718

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIInChI=1S/C31H35N3O6/c35-23-8-3-19-15-24-31(38)16-22(29(37)32-20-4-6-21(7-5-20)33-11-13-39-14-12-33)26(36)28-30(31,25(19)27(23)40-28)9-10-34(24)17-18-1-2-18/h3-8,18,22,24,28,35,38H,1-2,9-17H2,(H,32,37)/t22?,24-,28+,30+,31-/m1/s1
InChIKeyLFIBXHVTGGNYDH-DHRSZQQRSA-N
MW545.64 g/mol
LogP2.23
Rot. Bonds5

About (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 91512718) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
PubChem CID91512718
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIInChI=1S/C31H35N3O6/c35-23-8-3-19-15-24-31(38)16-22(29(37)32-20-4-6-21(7-5-20)33-11-13-39-14-12-33)26(36)28-30(31,25(19)27(23)40-28)9-10-34(24)17-18-1-2-18/h3-8,18,22,24,28,35,38H,1-2,9-17H2,(H,32,37)/t22?,24-,28+,30+,31-/m1/s1
InChIKeyLFIBXHVTGGNYDH-DHRSZQQRSA-N
XLogP2.23
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide 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

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91279188
ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate
CID 91362789
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
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-[4-(dimethylamino)phenyl]-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718276
(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
(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;iodomethane
CID 67533950
(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 25064332
(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 25064536
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111476
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 91512718) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The InChIKey is LFIBXHVTGGNYDH-DHRSZQQRSA-N. The full InChI is InChI=1S/C31H35N3O6/c35-23-8-3-19-15-24-31(38)16-22(29(37)32-20-4-6-21(7-5-20)33-11-13-39-14-12-33)26(36)28-30(31,25(19)27(23)40-28)9-10-34(24)17-18-1-2-18/h3-8,18,22,24,28,35,38H,1-2,9-17H2,(H,32,37)/t22?,24-,28+,30+,31-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 91512718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).