N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide

C25H30N4O2 — CID 142143638

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2c(CN3CCNCC3)c(C)nc3ccccc23)c1
InChIInChI=1S/C25H30N4O2/c1-17(19-7-6-8-20(15-19)31-3)28-25(30)24-21-9-4-5-10-23(21)27-18(2)22(24)16-29-13-11-26-12-14-29/h4-10,15,17,26H,11-14,16H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyLLJZHEHZKPCSLR-KRWDZBQOSA-N
MW418.54 g/mol
LogP3.45
Rot. Bonds6

About N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide

N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide (PubChem CID 142143638) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide
PubChem CID142143638
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2c(CN3CCNCC3)c(C)nc3ccccc23)c1
InChIInChI=1S/C25H30N4O2/c1-17(19-7-6-8-20(15-19)31-3)28-25(30)24-21-9-4-5-10-23(21)27-18(2)22(24)16-29-13-11-26-12-14-29/h4-10,15,17,26H,11-14,16H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyLLJZHEHZKPCSLR-KRWDZBQOSA-N
XLogP3.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(morpholin-4-ylmethyl)-2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 91406952
3-hydroxy-2-methyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 59105971
3-hydroxy-2-methyl-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 59106006
N-[1-(3-methoxyphenyl)ethyl]-1-[(1-methylindol-3-yl)methyl]piperidine-4-carboxamide
CID 53036163
(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid
CID 69450239
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 56716703
N-[(1S)-1-(3-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 81373014
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 10282167
N-[(1S)-1-(3-methoxyphenyl)ethyl]-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 51851727
2-[4,7-bis[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 100946770

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide (CID 142143638) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide is COc1cccc([C@H](C)NC(=O)c2c(CN3CCNCC3)c(C)nc3ccccc23)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide?
The InChIKey is LLJZHEHZKPCSLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17(19-7-6-8-20(15-19)31-3)28-25(30)24-21-9-4-5-10-23(21)27-18(2)22(24)16-29-13-11-26-12-14-29/h4-10,15,17,26H,11-14,16H2,1-3H3,(H,28,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide?
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 142143638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).