[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone

C19H23ClN4O — CID 66776677

IUPAC[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESC[C@H](N)c1cc2cccc(Cl)c2nc1N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C19H23ClN4O/c1-12(21)15-11-14-3-2-4-16(20)17(14)22-18(15)23-7-9-24(10-8-23)19(25)13-5-6-13/h2-4,11-13H,5-10,21H2,1H3/t12-/m0/s1
InChIKeyQVPFLEBLMJCZOT-LBPRGKRZSA-N
MW358.87 g/mol
LogP2.97
Rot. Bonds3

About [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone

[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 66776677) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID66776677
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESC[C@H](N)c1cc2cccc(Cl)c2nc1N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C19H23ClN4O/c1-12(21)15-11-14-3-2-4-16(20)17(14)22-18(15)23-7-9-24(10-8-23)19(25)13-5-6-13/h2-4,11-13H,5-10,21H2,1H3/t12-/m0/s1
InChIKeyQVPFLEBLMJCZOT-LBPRGKRZSA-N
XLogP2.97
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 91664415
[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 46898185
4-[3-(1-aminoethyl)-8-chloroquinolin-2-yl]piperazin-2-one
CID 66580191
1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
CID 90300949
1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 46899087
1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
CID 66777049
[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
CID 66776722
1-[4-[3-[(1S)-1-aminoethyl]-7-fluoro-8-methylquinolin-2-yl]piperazin-1-yl]propan-1-one
CID 71183494
2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
CID 118893593
1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 52939252
tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid
CID 118893551
6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 66777217

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone (CID 66776677) is [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone is C[C@H](N)c1cc2cccc(Cl)c2nc1N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is QVPFLEBLMJCZOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-12(21)15-11-14-3-2-4-16(20)17(14)22-18(15)23-7-9-24(10-8-23)19(25)13-5-6-13/h2-4,11-13H,5-10,21H2,1H3/t12-/m0/s1.
What are the key properties of [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 358.87 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66776677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).