2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide

C25H35N5O2 — CID 140681712

IUPAC2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
SMILES[H]/N=C(\CC)NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C25H35N5O2/c1-3-23(26)29-25(32)19-14-17-13-16(2)9-10-20(17)28-24(19)30-12-11-21(22(31)15-30)27-18-7-5-4-6-8-18/h9-10,13-14,18,21-22,27,31H,3-8,11-12,15H2,1-2H3,(H2,26,29,32)/t21-,22-/m1/s1
InChIKeyLSJBYQIZGINGDE-FGZHOGPDSA-N
MW437.59 g/mol
LogP3.52
Rot. Bonds5

About 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide

2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide (PubChem CID 140681712) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
PubChem CID140681712
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
SMILES[H]/N=C(\CC)NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C25H35N5O2/c1-3-23(26)29-25(32)19-14-17-13-16(2)9-10-20(17)28-24(19)30-12-11-21(22(31)15-30)27-18-7-5-4-6-8-18/h9-10,13-14,18,21-22,27,31H,3-8,11-12,15H2,1-2H3,(H2,26,29,32)/t21-,22-/m1/s1
InChIKeyLSJBYQIZGINGDE-FGZHOGPDSA-N
XLogP3.52
TPSA101.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
CID 163668702
2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
CID 140681749
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide
CID 140681742
1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 147998906
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N,N,6-trimethylquinoline-3-carboxamide
CID 118263848
propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263864
1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
CID 123318961
3-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoylquinoxaline-2-carboxamide;3-[(3R,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoylquinoxaline-2-carboxamide;2-[(3R,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide;ethyl 5-[2-[4-[(2-hydroxycyclohexyl)amino]piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate;1-[6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 159213263
N-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboximidoyl]acetamide;2-[(3R,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-fluoroquinoline-3-carboxamide;2-[(3R,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoylquinoline-3-carboxamide;2-[(3R,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide;1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine
CID 157059320
N-cyclopentyl-1-[3-(4-iminopent-2-enimidoyl)-6-methylquinolin-2-yl]piperidin-4-amine
CID 123307719
N-cyclopentyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]-6-methylquinolin-2-yl]piperidin-4-amine
CID 118264014

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
The IUPAC name of 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide (CID 140681712) is 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
The canonical SMILES for 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide is [H]/N=C(\CC)NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
The InChIKey is LSJBYQIZGINGDE-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-3-23(26)29-25(32)19-14-17-13-16(2)9-10-20(17)28-24(19)30-12-11-21(22(31)15-30)27-18-7-5-4-6-8-18/h9-10,13-14,18,21-22,27,31H,3-8,11-12,15H2,1-2H3,(H2,26,29,32)/t21-,22-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide is sourced from PubChem (CID 140681712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).