4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide

C22H29ClN6O2 — CID 21101675

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide
SMILESCNC(=O)C1CCCC(NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1
InChIInChI=1S/C22H29ClN6O2/c1-25-21(30)14-3-2-4-16(11-14)26-22(31)29-9-7-28(8-10-29)19-13-20(24)27-18-12-15(23)5-6-17(18)19/h5-6,12-14,16H,2-4,7-11H2,1H3,(H2,24,27)(H,25,30)(H,26,31)
InChIKeyMZOILRIAQMECIH-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.61
Rot. Bonds3

About 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide (PubChem CID 21101675) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide
PubChem CID21101675
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide
SMILESCNC(=O)C1CCCC(NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1
InChIInChI=1S/C22H29ClN6O2/c1-25-21(30)14-3-2-4-16(11-14)26-22(31)29-9-7-28(8-10-29)19-13-20(24)27-18-12-15(23)5-6-17(18)19/h5-6,12-14,16H,2-4,7-11H2,1H3,(H2,24,27)(H,25,30)(H,26,31)
InChIKeyMZOILRIAQMECIH-UHFFFAOYSA-N
XLogP2.61
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide (CID 21101675) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide is CNC(=O)C1CCCC(NC(=O)N2CCN(c3cc(N)nc4cc(Cl)ccc34)CC2)C1.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide?
The InChIKey is MZOILRIAQMECIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-25-21(30)14-3-2-4-16(11-14)26-22(31)29-9-7-28(8-10-29)19-13-20(24)27-18-12-15(23)5-6-17(18)19/h5-6,12-14,16H,2-4,7-11H2,1H3,(H2,24,27)(H,25,30)(H,26,31).
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide is sourced from PubChem (CID 21101675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).