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

C27H43N3O5 — CID 144643823

IUPACN-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
SMILESCN.COc1ccc(C)c(C23CCN(CC4CCOCC4)C(C)C2(O)CCC(C(=O)NC=O)C3)c1
InChIInChI=1S/C26H38N2O5.CH5N/c1-18-4-5-22(32-3)14-23(18)25-10-11-28(16-20-7-12-33-13-8-20)19(2)26(25,31)9-6-21(15-25)24(30)27-17-29;1-2/h4-5,14,17,19-21,31H,6-13,15-16H2,1-3H3,(H,27,29,30);2H2,1H3
InChIKeyVOMPDYJSJRKAQG-UHFFFAOYSA-N
MW489.66 g/mol
LogP2.14
Rot. Bonds6

About 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

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 (PubChem CID 144643823) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID144643823
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC NameN-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
SMILESCN.COc1ccc(C)c(C23CCN(CC4CCOCC4)C(C)C2(O)CCC(C(=O)NC=O)C3)c1
InChIInChI=1S/C26H38N2O5.CH5N/c1-18-4-5-22(32-3)14-23(18)25-10-11-28(16-20-7-12-33-13-8-20)19(2)26(25,31)9-6-21(15-25)24(30)27-17-29;1-2/h4-5,14,17,19-21,31H,6-13,15-16H2,1-3H3,(H,27,29,30);2H2,1H3
InChIKeyVOMPDYJSJRKAQG-UHFFFAOYSA-N
XLogP2.14
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 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
(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
[(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
(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
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
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
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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN.COc1ccc(C)c(C23CCN(CC4CCOCC4)C(C)C2(O)CCC(C(=O)NC=O)C3)c1.
What is the InChIKey of 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?
The InChIKey is VOMPDYJSJRKAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5.CH5N/c1-18-4-5-22(32-3)14-23(18)25-10-11-28(16-20-7-12-33-13-8-20)19(2)26(25,31)9-6-21(15-25)24(30)27-17-29;1-2/h4-5,14,17,19-21,31H,6-13,15-16H2,1-3H3,(H,27,29,30);2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 489.66 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144643823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).