N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide

C27H31ClN4O3 — CID 159772874

IUPACN-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide
SMILESCc1cc(Cl)cc(C=C2CCN(C(=O)C3CCCC3)CC2)c1NC(=O)c1cnn(C2CC2)c(=O)c1
InChIInChI=1S/C27H31ClN4O3/c1-17-12-22(28)14-20(13-18-8-10-31(11-9-18)27(35)19-4-2-3-5-19)25(17)30-26(34)21-15-24(33)32(29-16-21)23-6-7-23/h12-16,19,23H,2-11H2,1H3,(H,30,34)
InChIKeyNGIRHBFGIDFEKX-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.99
Rot. Bonds5

About N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide

N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide (PubChem CID 159772874) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide
PubChem CID159772874
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC NameN-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide
SMILESCc1cc(Cl)cc(C=C2CCN(C(=O)C3CCCC3)CC2)c1NC(=O)c1cnn(C2CC2)c(=O)c1
InChIInChI=1S/C27H31ClN4O3/c1-17-12-22(28)14-20(13-18-8-10-31(11-9-18)27(35)19-4-2-3-5-19)25(17)30-26(34)21-15-24(33)32(29-16-21)23-6-7-23/h12-16,19,23H,2-11H2,1H3,(H,30,34)
InChIKeyNGIRHBFGIDFEKX-UHFFFAOYSA-N
XLogP4.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide?
The IUPAC name of N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide (CID 159772874) is N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide is Cc1cc(Cl)cc(C=C2CCN(C(=O)C3CCCC3)CC2)c1NC(=O)c1cnn(C2CC2)c(=O)c1.
What is the InChIKey of N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide?
The InChIKey is NGIRHBFGIDFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-17-12-22(28)14-20(13-18-8-10-31(11-9-18)27(35)19-4-2-3-5-19)25(17)30-26(34)21-15-24(33)32(29-16-21)23-6-7-23/h12-16,19,23H,2-11H2,1H3,(H,30,34).
What are the key properties of N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide?
N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide is sourced from PubChem (CID 159772874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).