2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one

C31H50N2O2 — CID 163115338

IUPAC2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCCC(C)C)=C/C(=N\CCC(C)C)C1=O
InChIInChI=1S/C31H50N2O2/c1-20(2)13-16-32-25-18-26(33-17-14-21(3)4)29(35)24(28(25)34)19-31(8)23(6)12-15-30(7)22(5)10-9-11-27(30)31/h18,20-21,23,27,32,34H,5,9-17,19H2,1-4,6-8H3/b33-26+
InChIKeyCQNMGPMOXZZIMT-MHTZHOPKSA-N
MW482.75 g/mol
LogP7.58
Rot. Bonds9

About 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one

2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one (PubChem CID 163115338) has the molecular formula C31H50N2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one
PubChem CID163115338
Molecular FormulaC31H50N2O2
Molecular Weight482.75 g/mol
Exact Mass482.39
IUPAC Name2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCCC(C)C)=C/C(=N\CCC(C)C)C1=O
InChIInChI=1S/C31H50N2O2/c1-20(2)13-16-32-25-18-26(33-17-14-21(3)4)29(35)24(28(25)34)19-31(8)23(6)12-15-30(7)22(5)10-9-11-27(30)31/h18,20-21,23,27,32,34H,5,9-17,19H2,1-4,6-8H3/b33-26+
InChIKeyCQNMGPMOXZZIMT-MHTZHOPKSA-N
XLogP7.58
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one (CID 163115338) is 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one is C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCCC(C)C)=C/C(=N\CCC(C)C)C1=O.
What is the InChIKey of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one?
The InChIKey is CQNMGPMOXZZIMT-MHTZHOPKSA-N. The full InChI is InChI=1S/C31H50N2O2/c1-20(2)13-16-32-25-18-26(33-17-14-21(3)4)29(35)24(28(25)34)19-31(8)23(6)12-15-30(7)22(5)10-9-11-27(30)31/h18,20-21,23,27,32,34H,5,9-17,19H2,1-4,6-8H3/b33-26+.
What are the key properties of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one?
2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one has a molecular weight of 482.75 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-4-(3-methylbutylamino)-6-(3-methylbutylimino)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163115338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).