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

C29H46N2O3S — CID 163114368

IUPAC2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCCCS(C)=O)=C/C(=N\CC(C)C)C1=O
InChIInChI=1S/C29H46N2O3S/c1-19(2)18-31-24-16-23(30-14-9-15-35(7)34)26(32)22(27(24)33)17-29(6)21(4)12-13-28(5)20(3)10-8-11-25(28)29/h16,19,21,25,30,32H,3,8-15,17-18H2,1-2,4-7H3/b31-24+
InChIKeyBIWIAPNMZBWEAZ-QFMPWRQOSA-N
MW502.77 g/mol
LogP5.91
Rot. Bonds9

About 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one (PubChem CID 163114368) has the molecular formula C29H46N2O3S and a molecular weight of 502.77 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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one
PubChem CID163114368
Molecular FormulaC29H46N2O3S
Molecular Weight502.77 g/mol
Exact Mass502.32
IUPAC Name2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCCCS(C)=O)=C/C(=N\CC(C)C)C1=O
InChIInChI=1S/C29H46N2O3S/c1-19(2)18-31-24-16-23(30-14-9-15-35(7)34)26(32)22(27(24)33)17-29(6)21(4)12-13-28(5)20(3)10-8-11-25(28)29/h16,19,21,25,30,32H,3,8-15,17-18H2,1-2,4-7H3/b31-24+
InChIKeyBIWIAPNMZBWEAZ-QFMPWRQOSA-N
XLogP5.91
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one (CID 163114368) is 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-3-hydroxy-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one is C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCCCS(C)=O)=C/C(=N\CC(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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one?
The InChIKey is BIWIAPNMZBWEAZ-QFMPWRQOSA-N. The full InChI is InChI=1S/C29H46N2O3S/c1-19(2)18-31-24-16-23(30-14-9-15-35(7)34)26(32)22(27(24)33)17-29(6)21(4)12-13-28(5)20(3)10-8-11-25(28)29/h16,19,21,25,30,32H,3,8-15,17-18H2,1-2,4-7H3/b31-24+.
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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one has a molecular weight of 502.77 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-6-(2-methylpropylimino)-4-(3-methylsulfinylpropylamino)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163114368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).