N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide

C24H35N5O3 — CID 123907760

IUPACN-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
SMILESCOC1CN(c2nc3ccc(C)cc3cc2C(=O)NC(C)N)CCC1NC1CCOCC1
InChIInChI=1S/C24H35N5O3/c1-15-4-5-20-17(12-15)13-19(24(30)26-16(2)25)23(28-20)29-9-6-21(22(14-29)31-3)27-18-7-10-32-11-8-18/h4-5,12-13,16,18,21-22,27H,6-11,14,25H2,1-3H3,(H,26,30)
InChIKeyZBHCCDDILOCVLU-UHFFFAOYSA-N
MW441.58 g/mol
LogP1.94
Rot. Bonds6

About N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide

N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide (PubChem CID 123907760) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
PubChem CID123907760
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC NameN-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
SMILESCOC1CN(c2nc3ccc(C)cc3cc2C(=O)NC(C)N)CCC1NC1CCOCC1
InChIInChI=1S/C24H35N5O3/c1-15-4-5-20-17(12-15)13-19(24(30)26-16(2)25)23(28-20)29-9-6-21(22(14-29)31-3)27-18-7-10-32-11-8-18/h4-5,12-13,16,18,21-22,27H,6-11,14,25H2,1-3H3,(H,26,30)
InChIKeyZBHCCDDILOCVLU-UHFFFAOYSA-N
XLogP1.94
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
N-(1-aminoethyl)-2-[4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123692323
N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123966369
2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
CID 140681749
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
N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide
CID 139324613
N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide
CID 123980441
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263864
2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
CID 163668702

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide (CID 123907760) is N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide is COC1CN(c2nc3ccc(C)cc3cc2C(=O)NC(C)N)CCC1NC1CCOCC1.
What is the InChIKey of N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide?
The InChIKey is ZBHCCDDILOCVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-15-4-5-20-17(12-15)13-19(24(30)26-16(2)25)23(28-20)29-9-6-21(22(14-29)31-3)27-18-7-10-32-11-8-18/h4-5,12-13,16,18,21-22,27H,6-11,14,25H2,1-3H3,(H,26,30).
What are the key properties of N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide?
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 123907760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).