4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide

C41H45N7O — CID 68811934

IUPAC4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)cc1-c1ccc2nccc(N3CCN(C(=O)NCCN(C)C)CC3)c2c1
InChIInChI=1S/C41H45N7O/c1-31-37(30-48(44-31)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35)32-19-20-38-36(29-32)39(21-22-42-38)46-25-27-47(28-26-46)40(49)43-23-24-45(2)3/h4-17,19-22,29-30,35H,18,23-28H2,1-3H3,(H,43,49)
InChIKeyIBHJZDNODCMOAT-UHFFFAOYSA-N
MW651.86 g/mol
LogP6.72
Rot. Bonds9

About 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide

4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide (PubChem CID 68811934) has the molecular formula C41H45N7O and a molecular weight of 651.86 g/mol. Its IUPAC name is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
PubChem CID68811934
Molecular FormulaC41H45N7O
Molecular Weight651.86 g/mol
Exact Mass651.37
IUPAC Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)cc1-c1ccc2nccc(N3CCN(C(=O)NCCN(C)C)CC3)c2c1
InChIInChI=1S/C41H45N7O/c1-31-37(30-48(44-31)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35)32-19-20-38-36(29-32)39(21-22-42-38)46-25-27-47(28-26-46)40(49)43-23-24-45(2)3/h4-17,19-22,29-30,35H,18,23-28H2,1-3H3,(H,43,49)
InChIKeyIBHJZDNODCMOAT-UHFFFAOYSA-N
XLogP6.72
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide (CID 68811934) is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide is Cc1nn(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)cc1-c1ccc2nccc(N3CCN(C(=O)NCCN(C)C)CC3)c2c1.
What is the InChIKey of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is IBHJZDNODCMOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O/c1-31-37(30-48(44-31)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35)32-19-20-38-36(29-32)39(21-22-42-38)46-25-27-47(28-26-46)40(49)43-23-24-45(2)3/h4-17,19-22,29-30,35H,18,23-28H2,1-3H3,(H,43,49).
What are the key properties of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 651.86 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]quinolin-4-yl]-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 68811934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).