6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen

C22H32ClN3O2 — CID 159593542

IUPAC6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen
SMILESCC(C)Nc1cc2ncc(C(=O)NC3CCC(C(C)(C)O)CC3)cc2cc1Cl.[H][H]
InChIInChI=1S/C22H30ClN3O2.H2/c1-13(2)25-20-11-19-14(10-18(20)23)9-15(12-24-19)21(27)26-17-7-5-16(6-8-17)22(3,4)28;/h9-13,16-17,25,28H,5-8H2,1-4H3,(H,26,27);1H
InChIKeyMKNQKPJWGJSXAD-UHFFFAOYSA-N
MW405.97 g/mol
LogP5.01
Rot. Bonds5

About 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen

6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen (PubChem CID 159593542) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen
PubChem CID159593542
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Name6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen
SMILESCC(C)Nc1cc2ncc(C(=O)NC3CCC(C(C)(C)O)CC3)cc2cc1Cl.[H][H]
InChIInChI=1S/C22H30ClN3O2.H2/c1-13(2)25-20-11-19-14(10-18(20)23)9-15(12-24-19)21(27)26-17-7-5-16(6-8-17)22(3,4)28;/h9-13,16-17,25,28H,5-8H2,1-4H3,(H,26,27);1H
InChIKeyMKNQKPJWGJSXAD-UHFFFAOYSA-N
XLogP5.01
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen with MolForge

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Related Compounds

6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 129247343
6-chloro-7-(2-fluoropropan-2-yl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 129247336
7-(dimethylamino)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 129247376
8-chloro-7-hydroxy-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 137241065
7-(difluoromethoxy)-N-[3-(2-hydroxypropan-2-yl)cyclobutyl]quinoline-3-carboxamide;molecular hydrogen
CID 158911555
N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-2-(methylamino)-[1,3]thiazolo[4,5-b]pyridine-6-carboxamide
CID 138688290
4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide
CID 129247358
2-(dicyclopropylamino)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-[1,3]thiazolo[4,5-b]pyridine-6-carboxamide
CID 138688252
7-(3-fluoroazetidin-1-yl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
CID 137363100
7-(difluoromethoxy)-N-[4-(2-hydroxypropoxy)cyclohexyl]quinoline-3-carboxamide;molecular hydrogen
CID 157197541
7-fluoro-N-(4-methylcyclohexyl)quinoline-3-carboxamide
CID 22136439
3-N-hydroxy-7-N-piperidin-4-ylquinoline-3,7-dicarboxamide
CID 88883035

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen?
The IUPAC name of 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen (CID 159593542) is 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen?
The canonical SMILES for 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen is CC(C)Nc1cc2ncc(C(=O)NC3CCC(C(C)(C)O)CC3)cc2cc1Cl.[H][H].
What is the InChIKey of 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen?
The InChIKey is MKNQKPJWGJSXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2.H2/c1-13(2)25-20-11-19-14(10-18(20)23)9-15(12-24-19)21(27)26-17-7-5-16(6-8-17)22(3,4)28;/h9-13,16-17,25,28H,5-8H2,1-4H3,(H,26,27);1H.
What are the key properties of 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen?
6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen has a molecular weight of 405.97 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-(propan-2-ylamino)quinoline-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 159593542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).