4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide

C27H33ClN4O2 — CID 66703699

IUPAC4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
SMILESCN1C(=O)CCc2ccc(NC(=O)c3ccc(Cl)cc3N[C@H]3CCCC[C@@H]3N3CCCC3)cc21
InChIInChI=1S/C27H33ClN4O2/c1-31-25-17-20(11-8-18(25)9-13-26(31)33)29-27(34)21-12-10-19(28)16-23(21)30-22-6-2-3-7-24(22)32-14-4-5-15-32/h8,10-12,16-17,22,24,30H,2-7,9,13-15H2,1H3,(H,29,34)/t22-,24-/m0/s1
InChIKeyDNOYYAXYYFQNNK-UPVQGACJSA-N
MW481.04 g/mol
LogP5.32
Rot. Bonds5

About 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide

4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide (PubChem CID 66703699) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
PubChem CID66703699
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
SMILESCN1C(=O)CCc2ccc(NC(=O)c3ccc(Cl)cc3N[C@H]3CCCC[C@@H]3N3CCCC3)cc21
InChIInChI=1S/C27H33ClN4O2/c1-31-25-17-20(11-8-18(25)9-13-26(31)33)29-27(34)21-12-10-19(28)16-23(21)30-22-6-2-3-7-24(22)32-14-4-5-15-32/h8,10-12,16-17,22,24,30H,2-7,9,13-15H2,1H3,(H,29,34)/t22-,24-/m0/s1
InChIKeyDNOYYAXYYFQNNK-UPVQGACJSA-N
XLogP5.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
The IUPAC name of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide (CID 66703699) is 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide is CN1C(=O)CCc2ccc(NC(=O)c3ccc(Cl)cc3N[C@H]3CCCC[C@@H]3N3CCCC3)cc21.
What is the InChIKey of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
The InChIKey is DNOYYAXYYFQNNK-UPVQGACJSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-31-25-17-20(11-8-18(25)9-13-26(31)33)29-27(34)21-12-10-19(28)16-23(21)30-22-6-2-3-7-24(22)32-14-4-5-15-32/h8,10-12,16-17,22,24,30H,2-7,9,13-15H2,1H3,(H,29,34)/t22-,24-/m0/s1.
What are the key properties of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide has a molecular weight of 481.04 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide is sourced from PubChem (CID 66703699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).