N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide

C27H41N3O4 — CID 126490365

IUPACN-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
SMILESCOc1ccc(C)c(C23CCN(CC4CCCCC4)C(C)C2(O)CCC(C(=O)NC(N)=O)C3)c1
InChIInChI=1S/C27H41N3O4/c1-18-9-10-22(34-3)15-23(18)26-13-14-30(17-20-7-5-4-6-8-20)19(2)27(26,33)12-11-21(16-26)24(31)29-25(28)32/h9-10,15,19-21,33H,4-8,11-14,16-17H2,1-3H3,(H3,28,29,31,32)
InChIKeyAFRFRCSCJPJMBT-UHFFFAOYSA-N
MW471.64 g/mol
LogP3.64
Rot. Bonds5

About N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide

N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide (PubChem CID 126490365) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
PubChem CID126490365
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC NameN-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
SMILESCOc1ccc(C)c(C23CCN(CC4CCCCC4)C(C)C2(O)CCC(C(=O)NC(N)=O)C3)c1
InChIInChI=1S/C27H41N3O4/c1-18-9-10-22(34-3)15-23(18)26-13-14-30(17-20-7-5-4-6-8-20)19(2)27(26,33)12-11-21(16-26)24(31)29-25(28)32/h9-10,15,19-21,33H,4-8,11-14,16-17H2,1-3H3,(H3,28,29,31,32)
InChIKeyAFRFRCSCJPJMBT-UHFFFAOYSA-N
XLogP3.64
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide with MolForge

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Related Compounds

[(1R,4aS,6R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]methylurea
CID 126490783
N-formyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide;methanamine
CID 144643823
(4aS)-N-carbamoyl-2-(cyclopropylmethyl)-N-ethyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
CID 144643769
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123154170
(1R,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490795
methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate
CID 144643717
(5aS,6R,9aR)-7-(cyclopropylmethyl)-5a-hydroxy-3-(methoxymethyl)-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643706
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
N-formyl-10-hydroxy-4-methoxy-17-methyl-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carboxamide;methanamine
CID 144875261

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide (CID 126490365) is N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide is COc1ccc(C)c(C23CCN(CC4CCCCC4)C(C)C2(O)CCC(C(=O)NC(N)=O)C3)c1.
What is the InChIKey of N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide?
The InChIKey is AFRFRCSCJPJMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-18-9-10-22(34-3)15-23(18)26-13-14-30(17-20-7-5-4-6-8-20)19(2)27(26,33)12-11-21(16-26)24(31)29-25(28)32/h9-10,15,19-21,33H,4-8,11-14,16-17H2,1-3H3,(H3,28,29,31,32).
What are the key properties of N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide?
N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide has a molecular weight of 471.64 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 126490365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).