2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C22H29ClN4O2 — CID 34726333

IUPAC2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc2cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c(Cl)nc2c1
InChIInChI=1S/C22H29ClN4O2/c1-29-19-6-5-17-13-18(22(23)24-20(17)14-19)15-25-9-11-26(12-10-25)16-21(28)27-7-3-2-4-8-27/h5-6,13-14H,2-4,7-12,15-16H2,1H3
InChIKeyKAMZBTCANDDELO-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.03
Rot. Bonds5

About 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 34726333) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID34726333
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc2cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c(Cl)nc2c1
InChIInChI=1S/C22H29ClN4O2/c1-29-19-6-5-17-13-18(22(23)24-20(17)14-19)15-25-9-11-26(12-10-25)16-21(28)27-7-3-2-4-8-27/h5-6,13-14H,2-4,7-12,15-16H2,1H3
InChIKeyKAMZBTCANDDELO-UHFFFAOYSA-N
XLogP3.03
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperidine-3-carboxylate
CID 26201452
(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 25383842
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 1274174
1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140011
2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
CID 26201479
1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 86911352
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 55505681
2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17471888
2-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 112800157
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 34726333) is 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone is COc1ccc2cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c(Cl)nc2c1.
What is the InChIKey of 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is KAMZBTCANDDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-29-19-6-5-17-13-18(22(23)24-20(17)14-19)15-25-9-11-26(12-10-25)16-21(28)27-7-3-2-4-8-27/h5-6,13-14H,2-4,7-12,15-16H2,1H3.
What are the key properties of 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 416.95 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 34726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).