(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate

C27H31N3O4 — CID 86580874

IUPAC(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
SMILESC[N+]1(CC2CC2)CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H31N3O4/c1-30(15-16-2-3-16)13-10-26-22-18-4-5-20(31)23(22)34-24(26)19(6-9-27(26,33)21(30)14-18)29-25(32)17-7-11-28-12-8-17/h4-5,7-8,11-12,16,19,21,24,33H,2-3,6,9-10,13-15H2,1H3,(H-,29,31,32)/t19-,21-,24+,26+,27-,30?/m1/s1
InChIKeyQTKRNRCJBHQSGX-DBTFWVQASA-N
MW461.56 g/mol
LogP1.66
Rot. Bonds4

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate (PubChem CID 86580874) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate.

Molecular Properties

Compound Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
PubChem CID86580874
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
SMILESC[N+]1(CC2CC2)CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H31N3O4/c1-30(15-16-2-3-16)13-10-26-22-18-4-5-20(31)23(22)34-24(26)19(6-9-27(26,33)21(30)14-18)29-25(32)17-7-11-28-12-8-17/h4-5,7-8,11-12,16,19,21,24,33H,2-3,6,9-10,13-15H2,1H3,(H-,29,31,32)/t19-,21-,24+,26+,27-,30?/m1/s1
InChIKeyQTKRNRCJBHQSGX-DBTFWVQASA-N
XLogP1.66
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate 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

(3S,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
CID 11992463
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide
CID 44608241
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
methyl 4-[[(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]carbamoyl]benzoate
CID 24822634
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615119
4-chloro-N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]benzamide
CID 57340760
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855
N-[(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-methoxypyridine-4-carboxamide
CID 154594333
N-[(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]furan-3-carboxamide
CID 166625554
3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium
CID 159903417

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate?
The IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate (CID 86580874) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate.
What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate?
The canonical SMILES for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate is C[N+]1(CC2CC2)CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate?
The InChIKey is QTKRNRCJBHQSGX-DBTFWVQASA-N. The full InChI is InChI=1S/C27H31N3O4/c1-30(15-16-2-3-16)13-10-26-22-18-4-5-20(31)23(22)34-24(26)19(6-9-27(26,33)21(30)14-18)29-25(32)17-7-11-28-12-8-17/h4-5,7-8,11-12,16,19,21,24,33H,2-3,6,9-10,13-15H2,1H3,(H-,29,31,32)/t19-,21-,24+,26+,27-,30?/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate?
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate has a molecular weight of 461.56 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-(pyridine-4-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate is sourced from PubChem (CID 86580874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).