4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

C29H31ClN6O2 — CID 158879159

IUPAC4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)N(C)C)CC3)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C29H31ClN6O2/c1-31-29(21-7-5-4-6-8-21)11-13-34(14-12-29)26-23-19-22(30)9-10-25(23)32-20-24(26)27(37)35-15-17-36(18-16-35)28(38)33(2)3/h4-10,19-20H,11-18H2,2-3H3
InChIKeyJCUXRAKMMBWDGY-UHFFFAOYSA-N
MW531.06 g/mol
LogP4.74
Rot. Bonds3

About 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 158879159) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID158879159
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)N(C)C)CC3)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C29H31ClN6O2/c1-31-29(21-7-5-4-6-8-21)11-13-34(14-12-29)26-23-19-22(30)9-10-25(23)32-20-24(26)27(37)35-15-17-36(18-16-35)28(38)33(2)3/h4-10,19-20H,11-18H2,2-3H3
InChIKeyJCUXRAKMMBWDGY-UHFFFAOYSA-N
XLogP4.74
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904
[6-chloro-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825143
[6-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825144
[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 167408421
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
[6-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825152
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
[6-chloro-4-[[(1S)-1-phenylethyl]amino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 95795098
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methoxyquinolin-3-yl]-(4-phenylpiperidin-1-yl)methanone
CID 142581319
[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (CID 158879159) is 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is [C-]#[N+]C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)N(C)C)CC3)cnc3ccc(Cl)cc23)CC1.
What is the InChIKey of 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is JCUXRAKMMBWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-31-29(21-7-5-4-6-8-21)11-13-34(14-12-29)26-23-19-22(30)9-10-25(23)32-20-24(26)27(37)35-15-17-36(18-16-35)28(38)33(2)3/h4-10,19-20H,11-18H2,2-3H3.
What are the key properties of 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 531.06 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 158879159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).