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

C27H31N3O5 — CID 154594333

IUPACN-[(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
SMILESCOc1cc(C(=O)N[C@@H]2CCC3(O)C4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIInChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20?,24+,26+,27?/m1/s1
InChIKeyOBUFHLXWKKVZEG-BEUJPLODSA-N
MW477.56 g/mol
LogP2.16
Rot. Bonds5

About 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

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 (PubChem CID 154594333) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154594333
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[(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
SMILESCOc1cc(C(=O)N[C@@H]2CCC3(O)C4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIInChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20?,24+,26+,27?/m1/s1
InChIKeyOBUFHLXWKKVZEG-BEUJPLODSA-N
XLogP2.16
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N[C@@H]2CCC3(O)C4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1.
What is the InChIKey of 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?
The InChIKey is OBUFHLXWKKVZEG-BEUJPLODSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20?,24+,26+,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154594333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).