(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

C26H39N3O4 — CID 144643769

IUPAC(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
SMILESCCN(C(N)=O)C(=O)C1CCC2(O)C(C)N(CC3CC3)CC[C@]2(c2cc(OC)ccc2C)C1
InChIInChI=1S/C26H39N3O4/c1-5-29(24(27)31)23(30)20-10-11-26(32)18(3)28(16-19-7-8-19)13-12-25(26,15-20)22-14-21(33-4)9-6-17(22)2/h6,9,14,18-20,32H,5,7-8,10-13,15-16H2,1-4H3,(H2,27,31)/t18?,20?,25-,26?/m1/s1
InChIKeyYMUATOQRJUDEGO-RJIDXAQLSA-N
MW457.62 g/mol
LogP3.20
Rot. Bonds6

About (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

(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 (PubChem CID 144643769) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144643769
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name(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
SMILESCCN(C(N)=O)C(=O)C1CCC2(O)C(C)N(CC3CC3)CC[C@]2(c2cc(OC)ccc2C)C1
InChIInChI=1S/C26H39N3O4/c1-5-29(24(27)31)23(30)20-10-11-26(32)18(3)28(16-19-7-8-19)13-12-25(26,15-20)22-14-21(33-4)9-6-17(22)2/h6,9,14,18-20,32H,5,7-8,10-13,15-16H2,1-4H3,(H2,27,31)/t18?,20?,25-,26?/m1/s1
InChIKeyYMUATOQRJUDEGO-RJIDXAQLSA-N
XLogP3.20
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
[(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
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
(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
(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
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
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
(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-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide
CID 144877009

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C(N)=O)C(=O)C1CCC2(O)C(C)N(CC3CC3)CC[C@]2(c2cc(OC)ccc2C)C1.
What is the InChIKey of (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?
The InChIKey is YMUATOQRJUDEGO-RJIDXAQLSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-5-29(24(27)31)23(30)20-10-11-26(32)18(3)28(16-19-7-8-19)13-12-25(26,15-20)22-14-21(33-4)9-6-17(22)2/h6,9,14,18-20,32H,5,7-8,10-13,15-16H2,1-4H3,(H2,27,31)/t18?,20?,25-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144643769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).