N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide

C22H31N5O2 — CID 123963874

IUPACN-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCc1ccc2nc(N3CCC(NC4CCOC4)CC3)c(C(=O)NC(C)N)cc2c1
InChIInChI=1S/C22H31N5O2/c1-14-3-4-20-16(11-14)12-19(22(28)24-15(2)23)21(26-20)27-8-5-17(6-9-27)25-18-7-10-29-13-18/h3-4,11-12,15,17-18,25H,5-10,13,23H2,1-2H3,(H,24,28)
InChIKeyGUDFNRPAAFPGEZ-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.93
Rot. Bonds5

About N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide

N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide (PubChem CID 123963874) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
PubChem CID123963874
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCc1ccc2nc(N3CCC(NC4CCOC4)CC3)c(C(=O)NC(C)N)cc2c1
InChIInChI=1S/C22H31N5O2/c1-14-3-4-20-16(11-14)12-19(22(28)24-15(2)23)21(26-20)27-8-5-17(6-9-27)25-18-7-10-29-13-18/h3-4,11-12,15,17-18,25H,5-10,13,23H2,1-2H3,(H,24,28)
InChIKeyGUDFNRPAAFPGEZ-UHFFFAOYSA-N
XLogP1.93
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.93
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)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
N-(1-aminoethylidene)-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 139324686
N-[amino-[2-[4-(cyclopentylamino)piperidin-1-yl]-6-methylquinolin-3-yl]methylidene]acetamide
CID 118263989
6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide
CID 139324479
6-methyl-2-[4-[(4-methyloxan-4-yl)amino]piperidin-1-yl]quinoline-3-carboxamide
CID 144575495
N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide
CID 123980441
1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-3-yl)piperidin-4-amine
CID 118263793
N-(1-aminoethylidene)-2-[4-[[(1S,2S)-2-hydroxycyclopentyl]amino]piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 118264143
N-(1-aminoethyl)-2-[4-(cyclohexylamino)piperidin-1-yl]-5-cyclopropylpyridine-3-carboxamide
CID 123519804
[(Z)-N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 144575717
[N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 149467803

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide (CID 123963874) is N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide is Cc1ccc2nc(N3CCC(NC4CCOC4)CC3)c(C(=O)NC(C)N)cc2c1.
What is the InChIKey of N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The InChIKey is GUDFNRPAAFPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-14-3-4-20-16(11-14)12-19(22(28)24-15(2)23)21(26-20)27-8-5-17(6-9-27)25-18-7-10-29-13-18/h3-4,11-12,15,17-18,25H,5-10,13,23H2,1-2H3,(H,24,28).
What are the key properties of N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 123963874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).