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]-3-cyanobenzamide

C28H29N3O4 — CID 44609210

IUPACN-[(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]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)c1
InChIInChI=1S/C28H29N3O4/c29-14-17-2-1-3-19(12-17)26(33)30-20-8-9-28(34)22-13-18-6-7-21(32)24-23(18)27(28,25(20)35-24)10-11-31(22)15-16-4-5-16/h1-3,6-7,12,16,20,22,25,32,34H,4-5,8-11,13,15H2,(H,30,33)/t20-,22-,25+,27?,28-/m1/s1
InChIKeyONLKWOWFPRJJQZ-YVHXPJFPSA-N
MW471.56 g/mol
LogP2.63
Rot. Bonds4

About 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]-3-cyanobenzamide

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]-3-cyanobenzamide (PubChem CID 44609210) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 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]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[(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]-3-cyanobenzamide
PubChem CID44609210
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[(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]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)c1
InChIInChI=1S/C28H29N3O4/c29-14-17-2-1-3-19(12-17)26(33)30-20-8-9-28(34)22-13-18-6-7-21(32)24-23(18)27(28,25(20)35-24)10-11-31(22)15-16-4-5-16/h1-3,6-7,12,16,20,22,25,32,34H,4-5,8-11,13,15H2,(H,30,33)/t20-,22-,25+,27?,28-/m1/s1
InChIKeyONLKWOWFPRJJQZ-YVHXPJFPSA-N
XLogP2.63
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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]-3-cyanobenzamide with MolForge

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Related Compounds

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]naphthalene-2-carboxamide;hydrochloride
CID 25233257
N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-nitrobenzamide
CID 57340768
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
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
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
N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]quinoline-3-carboxamide
CID 74410561
N-[(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]-6-methoxynaphthalene-2-carboxamide
CID 56951492
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,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
4-[[(4R,4aS,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]amino]-4-oxobutanoic acid
CID 14072940
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-hydroxybenzamide
CID 56966723
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;dihydrochloride
CID 25232914

Frequently Asked Questions

What is the IUPAC name of 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]-3-cyanobenzamide?
The IUPAC name of 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]-3-cyanobenzamide (CID 44609210) is 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]-3-cyanobenzamide.
What is the SMILES notation for 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]-3-cyanobenzamide?
The canonical SMILES for 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]-3-cyanobenzamide is N#Cc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)c1.
What is the InChIKey of 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]-3-cyanobenzamide?
The InChIKey is ONLKWOWFPRJJQZ-YVHXPJFPSA-N. The full InChI is InChI=1S/C28H29N3O4/c29-14-17-2-1-3-19(12-17)26(33)30-20-8-9-28(34)22-13-18-6-7-21(32)24-23(18)27(28,25(20)35-24)10-11-31(22)15-16-4-5-16/h1-3,6-7,12,16,20,22,25,32,34H,4-5,8-11,13,15H2,(H,30,33)/t20-,22-,25+,27?,28-/m1/s1.
What are the key properties of 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]-3-cyanobenzamide?
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]-3-cyanobenzamide has a molecular weight of 471.56 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-cyanobenzamide is sourced from PubChem (CID 44609210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).