(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C26H30N4O4 — CID 58615199

IUPAC(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESNC(=O)c1ccc2c3c1O[C@H]1[C@H](NC(=O)c4ccc[nH]4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C26H30N4O4/c27-23(31)16-6-5-15-12-19-26(33)8-7-17(29-24(32)18-2-1-10-28-18)22-25(26,20(15)21(16)34-22)9-11-30(19)13-14-3-4-14/h1-2,5-6,10,14,17,19,22,28,33H,3-4,7-9,11-13H2,(H2,27,31)(H,29,32)/t17-,19-,22+,25+,26-/m1/s1
InChIKeyOCCRAAVOCUVMOF-ZWYCMCHFSA-N
MW462.55 g/mol
LogP1.48
Rot. Bonds5

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 58615199) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
PubChem CID58615199
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESNC(=O)c1ccc2c3c1O[C@H]1[C@H](NC(=O)c4ccc[nH]4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C26H30N4O4/c27-23(31)16-6-5-15-12-19-26(33)8-7-17(29-24(32)18-2-1-10-28-18)22-25(26,20(15)21(16)34-22)9-11-30(19)13-14-3-4-14/h1-2,5-6,10,14,17,19,22,28,33H,3-4,7-9,11-13H2,(H2,27,31)(H,29,32)/t17-,19-,22+,25+,26-/m1/s1
InChIKeyOCCRAAVOCUVMOF-ZWYCMCHFSA-N
XLogP1.48
TPSA120.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(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
(4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615227
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615228
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,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 10021946
N-[(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]furan-2-carboxamide;hydrochloride
CID 166630279
N-[(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]thiophene-2-carboxamide
CID 163409027
N-[(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]-5-fluoro-1H-indole-2-carboxamide
CID 118709688
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
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
N-[(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]thiophene-2-carboxamide;hydrochloride
CID 166626506
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-chlorobenzamide;hydrochloride
CID 44609698

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 58615199) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.
What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The canonical SMILES for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is NC(=O)c1ccc2c3c1O[C@H]1[C@H](NC(=O)c4ccc[nH]4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The InChIKey is OCCRAAVOCUVMOF-ZWYCMCHFSA-N. The full InChI is InChI=1S/C26H30N4O4/c27-23(31)16-6-5-15-12-19-26(33)8-7-17(29-24(32)18-2-1-10-28-18)22-25(26,20(15)21(16)34-22)9-11-30(19)13-14-3-4-14/h1-2,5-6,10,14,17,19,22,28,33H,3-4,7-9,11-13H2,(H2,27,31)(H,29,32)/t17-,19-,22+,25+,26-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 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-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 58615199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).