(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride

C38H50ClN3O3 — CID 158133474

IUPAC(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride
SMILESCl.[C-]#[N+]C1=C[C@@]2(C)C[C@H](CC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)C[C@H](N(C)C(=O)c3ccccc3)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C22H26N2O2.C16H23NO.ClH/c1-21(2)18-12-11-16(13-22(18,3)14-17(23-4)19(21)25)24(5)20(26)15-9-7-6-8-10-15;1-6-11-7-8-13-15(2,3)14(18)12(17-5)10-16(13,4)9-11;/h6-10,14,16,18H,11-13H2,1-3,5H3;10-11,13H,6-9H2,1-4H3;1H/t16-,18-,22-;11-,13-,16-;/m11./s1
InChIKeyXDAVQQSPNAMREN-RHGXVXHESA-N
MW632.29 g/mol
LogP9.00
Rot. Bonds3

About (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride

(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride (PubChem CID 158133474) has the molecular formula C38H50ClN3O3 and a molecular weight of 632.29 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride
PubChem CID158133474
Molecular FormulaC38H50ClN3O3
Molecular Weight632.29 g/mol
Exact Mass631.35
IUPAC Name(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride
SMILESCl.[C-]#[N+]C1=C[C@@]2(C)C[C@H](CC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)C[C@H](N(C)C(=O)c3ccccc3)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C22H26N2O2.C16H23NO.ClH/c1-21(2)18-12-11-16(13-22(18,3)14-17(23-4)19(21)25)24(5)20(26)15-9-7-6-8-10-15;1-6-11-7-8-13-15(2,3)14(18)12(17-5)10-16(13,4)9-11;/h6-10,14,16,18H,11-13H2,1-3,5H3;10-11,13H,6-9H2,1-4H3;1H/t16-,18-,22-;11-,13-,16-;/m11./s1
InChIKeyXDAVQQSPNAMREN-RHGXVXHESA-N
XLogP9.00
TPSA63.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.29
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279208
N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide
CID 138660433
N-[(3R)-3-[benzoyl(methyl)amino]cyclohexyl]-N-methylbenzamide
CID 143430707
(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279278
3-(chloromethyl)-N-(4-ethylcyclohexyl)-N-methylbenzamide
CID 61027253
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methylbenzamide;hydrochloride
CID 71758248
(5-ethyl-2-methylpiperidin-1-yl)-phenylmethanone
CID 154089606
2-[(4-ethylcyclohexyl)-methylamino]-1-phenylbutan-1-one
CID 63566462
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-10-isocyano-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 58984475
N-(4-aminocyclohexyl)-N-ethylbenzamide
CID 79116189
N-methyl-N-(2-oxocyclohexyl)benzamide
CID 10977310
5-bromo-N-(4-ethylcyclohexyl)-N-methylthiophene-3-carboxamide
CID 60738324

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride?
The IUPAC name of (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride (CID 158133474) is (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride is Cl.[C-]#[N+]C1=C[C@@]2(C)C[C@H](CC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)C[C@H](N(C)C(=O)c3ccccc3)CC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride?
The InChIKey is XDAVQQSPNAMREN-RHGXVXHESA-N. The full InChI is InChI=1S/C22H26N2O2.C16H23NO.ClH/c1-21(2)18-12-11-16(13-22(18,3)14-17(23-4)19(21)25)24(5)20(26)15-9-7-6-8-10-15;1-6-11-7-8-13-15(2,3)14(18)12(17-5)10-16(13,4)9-11;/h6-10,14,16,18H,11-13H2,1-3,5H3;10-11,13H,6-9H2,1-4H3;1H/t16-,18-,22-;11-,13-,16-;/m11./s1.
What are the key properties of (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride?
(4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride has a molecular weight of 632.29 g/mol, XLogP of 9.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-6-ethyl-3-isocyano-1,1,4a-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one;N-[(2R,4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 158133474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).