N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide

C25H25ClN4O2 — CID 22714154

IUPACN-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide
SMILESCc1[nH]nc2c1c(=O)n(C1CCCC(CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIInChI=1S/C25H25ClN4O2/c1-15-21-23(29-28-15)22-19(26)11-6-12-20(22)30(25(21)32)18-10-5-7-16(13-18)14-27-24(31)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,31)(H,28,29)
InChIKeyDYHZCXWOUGDEOU-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.00
Rot. Bonds4

About N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide

N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide (PubChem CID 22714154) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide
PubChem CID22714154
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC NameN-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide
SMILESCc1[nH]nc2c1c(=O)n(C1CCCC(CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIInChI=1S/C25H25ClN4O2/c1-15-21-23(29-28-15)22-19(26)11-6-12-20(22)30(25(21)32)18-10-5-7-16(13-18)14-27-24(31)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,31)(H,28,29)
InChIKeyDYHZCXWOUGDEOU-UHFFFAOYSA-N
XLogP5.00
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide (CID 22714154) is N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide is Cc1[nH]nc2c1c(=O)n(C1CCCC(CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21.
What is the InChIKey of N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide?
The InChIKey is DYHZCXWOUGDEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-15-21-23(29-28-15)22-19(26)11-6-12-20(22)30(25(21)32)18-10-5-7-16(13-18)14-27-24(31)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,31)(H,28,29).
What are the key properties of N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide?
N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide has a molecular weight of 448.95 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(9-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 22714154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).