N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide

C25H37N5O2 — CID 123980441

IUPACN-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide
SMILESCc1ccc2nc(N3CCN(CC4CCCCC4)C(CO)C3)c(C(=O)NC(C)N)cc2c1
InChIInChI=1S/C25H37N5O2/c1-17-8-9-23-20(12-17)13-22(25(32)27-18(2)26)24(28-23)30-11-10-29(21(15-30)16-31)14-19-6-4-3-5-7-19/h8-9,12-13,18-19,21,31H,3-7,10-11,14-16,26H2,1-2H3,(H,27,32)
InChIKeyGQELBYJKQLWNHK-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.64
Rot. Bonds6

About N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide

N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide (PubChem CID 123980441) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide
PubChem CID123980441
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC NameN-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide
SMILESCc1ccc2nc(N3CCN(CC4CCCCC4)C(CO)C3)c(C(=O)NC(C)N)cc2c1
InChIInChI=1S/C25H37N5O2/c1-17-8-9-23-20(12-17)13-22(25(32)27-18(2)26)24(28-23)30-11-10-29(21(15-30)16-31)14-19-6-4-3-5-7-19/h8-9,12-13,18-19,21,31H,3-7,10-11,14-16,26H2,1-2H3,(H,27,32)
InChIKeyGQELBYJKQLWNHK-UHFFFAOYSA-N
XLogP2.64
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263864
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,6-dimethylquinoline-3-carboxamide
CID 46996640
azane;2-[4-(cyclohexylmethylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide;ethene;molecular hydrogen
CID 144575824
N-(1-aminoethyl)-2-[(3R)-3-hydroxypiperidin-1-yl]-5,6-dimethylpyridine-3-carboxamide
CID 139324383
2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 140681712
1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123966369
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N,N,6-trimethylquinoline-3-carboxamide
CID 118263848
N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
CID 123214150

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide (CID 123980441) is N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide is Cc1ccc2nc(N3CCN(CC4CCCCC4)C(CO)C3)c(C(=O)NC(C)N)cc2c1.
What is the InChIKey of N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide?
The InChIKey is GQELBYJKQLWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-17-8-9-23-20(12-17)13-22(25(32)27-18(2)26)24(28-23)30-11-10-29(21(15-30)16-31)14-19-6-4-3-5-7-19/h8-9,12-13,18-19,21,31H,3-7,10-11,14-16,26H2,1-2H3,(H,27,32).
What are the key properties of N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide?
N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 123980441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).