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]isoquinoline-3-carboxamide

C30H31N3O4 — CID 25232541

IUPACN-[(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]isoquinoline-3-carboxamide
SMILESO=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIInChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
InChIKeyIZOHFCRCMJBTBF-YSAQZOOCSA-N
MW497.60 g/mol
LogP3.30
Rot. Bonds4

About 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]isoquinoline-3-carboxamide

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]isoquinoline-3-carboxamide (PubChem CID 25232541) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 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]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(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]isoquinoline-3-carboxamide
PubChem CID25232541
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC NameN-[(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]isoquinoline-3-carboxamide
SMILESO=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIInChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
InChIKeyIZOHFCRCMJBTBF-YSAQZOOCSA-N
XLogP3.30
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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]isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]isoquinoline-3-carboxamide?
The IUPAC name of 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]isoquinoline-3-carboxamide (CID 25232541) is 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]isoquinoline-3-carboxamide.
What is the SMILES notation for 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]isoquinoline-3-carboxamide?
The canonical SMILES for 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]isoquinoline-3-carboxamide is O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1.
What is the InChIKey of 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]isoquinoline-3-carboxamide?
The InChIKey is IZOHFCRCMJBTBF-YSAQZOOCSA-N. The full InChI is InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1.
What are the key properties of 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]isoquinoline-3-carboxamide?
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]isoquinoline-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]isoquinoline-3-carboxamide is sourced from PubChem (CID 25232541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).