N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide

C24H26ClN3O — CID 170513801

IUPACN-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(N2CCC[C@@H]3C[C@H](NC(=O)c4ccc(C)cc4)CC[C@H]32)cc1Cl
InChIInChI=1S/C24H26ClN3O/c1-16-5-7-17(8-6-16)24(29)27-19-9-12-23-18(14-19)4-3-13-28(23)20-10-11-22(26-2)21(25)15-20/h5-8,10-11,15,18-19,23H,3-4,9,12-14H2,1H3,(H,27,29)/t18-,19-,23-/m1/s1
InChIKeyITEWPNLJNWHXHI-DNVFCKCGSA-N
MW407.95 g/mol
LogP5.77
Rot. Bonds3

About N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide

N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide (PubChem CID 170513801) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide
PubChem CID170513801
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC NameN-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(N2CCC[C@@H]3C[C@H](NC(=O)c4ccc(C)cc4)CC[C@H]32)cc1Cl
InChIInChI=1S/C24H26ClN3O/c1-16-5-7-17(8-6-16)24(29)27-19-9-12-23-18(14-19)4-3-13-28(23)20-10-11-22(26-2)21(25)15-20/h5-8,10-11,15,18-19,23H,3-4,9,12-14H2,1H3,(H,27,29)/t18-,19-,23-/m1/s1
InChIKeyITEWPNLJNWHXHI-DNVFCKCGSA-N
XLogP5.77
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide with MolForge

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Related Compounds

N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide
CID 170513930
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
4-chloro-N-[1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 68593380
N-cyclobutyl-4-methylbenzamide
CID 23530676
N-(1-iodopiperidin-4-yl)-4-methylbenzamide
CID 148698295
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
N-cyclooctyl-4-methylbenzamide
CID 3995245
4-methyl-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41098153
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide?
The IUPAC name of N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide (CID 170513801) is N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide is [C-]#[N+]c1ccc(N2CCC[C@@H]3C[C@H](NC(=O)c4ccc(C)cc4)CC[C@H]32)cc1Cl.
What is the InChIKey of N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide?
The InChIKey is ITEWPNLJNWHXHI-DNVFCKCGSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-16-5-7-17(8-6-16)24(29)27-19-9-12-23-18(14-19)4-3-13-28(23)20-10-11-22(26-2)21(25)15-20/h5-8,10-11,15,18-19,23H,3-4,9,12-14H2,1H3,(H,27,29)/t18-,19-,23-/m1/s1.
What are the key properties of N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide?
N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide has a molecular weight of 407.95 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 170513801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).