4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

C34H32ClN5O2 — CID 4178730

IUPAC4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C34H32ClN5O2/c1-21-29(33(42)38-28-11-7-8-16-36-28)30(31-26(37-21)17-34(2,3)18-27(31)41)25-20-40(19-22-12-14-24(35)15-13-22)39-32(25)23-9-5-4-6-10-23/h4-16,20,30,37H,17-19H2,1-3H3,(H,36,38,42)
InChIKeyCHCYCPQGPFJEAA-UHFFFAOYSA-N
MW578.12 g/mol
LogP6.89
Rot. Bonds6

About 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 4178730) has the molecular formula C34H32ClN5O2 and a molecular weight of 578.12 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID4178730
Molecular FormulaC34H32ClN5O2
Molecular Weight578.12 g/mol
Exact Mass577.22
IUPAC Name4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C34H32ClN5O2/c1-21-29(33(42)38-28-11-7-8-16-36-28)30(31-26(37-21)17-34(2,3)18-27(31)41)25-20-40(19-22-12-14-24(35)15-13-22)39-32(25)23-9-5-4-6-10-23/h4-16,20,30,37H,17-19H2,1-3H3,(H,36,38,42)
InChIKeyCHCYCPQGPFJEAA-UHFFFAOYSA-N
XLogP6.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.12
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 4178730) is 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is CHCYCPQGPFJEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN5O2/c1-21-29(33(42)38-28-11-7-8-16-36-28)30(31-26(37-21)17-34(2,3)18-27(31)41)25-20-40(19-22-12-14-24(35)15-13-22)39-32(25)23-9-5-4-6-10-23/h4-16,20,30,37H,17-19H2,1-3H3,(H,36,38,42).
What are the key properties of 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 578.12 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4178730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).