2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide

C24H33N5O2 — CID 140681749

IUPAC2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
SMILES[H]/N=C(\C)NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@H](NC2CCCC2)[C@H](OC)C1
InChIInChI=1S/C24H33N5O2/c1-15-8-9-20-17(12-15)13-19(24(30)26-16(2)25)23(28-20)29-11-10-21(22(14-29)31-3)27-18-6-4-5-7-18/h8-9,12-13,18,21-22,27H,4-7,10-11,14H2,1-3H3,(H2,25,26,30)/t21-,22+/m0/s1
InChIKeyYTRVMPRBLUNGRU-FCHUYYIVSA-N
MW423.56 g/mol
LogP3.40
Rot. Bonds5

About 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide

2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide (PubChem CID 140681749) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
PubChem CID140681749
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
SMILES[H]/N=C(\C)NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@H](NC2CCCC2)[C@H](OC)C1
InChIInChI=1S/C24H33N5O2/c1-15-8-9-20-17(12-15)13-19(24(30)26-16(2)25)23(28-20)29-11-10-21(22(14-29)31-3)27-18-6-4-5-7-18/h8-9,12-13,18,21-22,27H,4-7,10-11,14H2,1-3H3,(H2,25,26,30)/t21-,22+/m0/s1
InChIKeyYTRVMPRBLUNGRU-FCHUYYIVSA-N
XLogP3.40
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide with MolForge

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Related Compounds

1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-5-methylpyridine-3-carboxamide
CID 149051942
2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
CID 163668702
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N,N,6-trimethylquinoline-3-carboxamide
CID 118263848
1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
CID 123318961
2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 140681712
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide
CID 140681742
(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine
CID 118263913
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
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-cyclopentyl-1-[3-(4-iminopent-2-enimidoyl)-6-methylquinolin-2-yl]piperidin-4-amine
CID 123307719

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide?
The IUPAC name of 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide (CID 140681749) is 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide?
The canonical SMILES for 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide is [H]/N=C(\C)NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@H](NC2CCCC2)[C@H](OC)C1.
What is the InChIKey of 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide?
The InChIKey is YTRVMPRBLUNGRU-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-15-8-9-20-17(12-15)13-19(24(30)26-16(2)25)23(28-20)29-11-10-21(22(14-29)31-3)27-18-6-4-5-7-18/h8-9,12-13,18,21-22,27H,4-7,10-11,14H2,1-3H3,(H2,25,26,30)/t21-,22+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide?
2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 140681749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).