1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one

C30H35N3O3 — CID 161474526

IUPAC1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc3c(Cc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)CC1
InChIInChI=1S/C30H35N3O3/c1-3-7-30(35)33-14-12-32(13-15-33)27-18-24-23(16-21-8-5-4-6-9-21)25(28(34)17-22-10-11-22)20-31-26(24)19-29(27)36-2/h4-6,8-9,18-20,22H,3,7,10-17H2,1-2H3
InChIKeyCSQCRKUGVATDPG-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.27
Rot. Bonds9

About 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one

1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one (PubChem CID 161474526) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one
PubChem CID161474526
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc3c(Cc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)CC1
InChIInChI=1S/C30H35N3O3/c1-3-7-30(35)33-14-12-32(13-15-33)27-18-24-23(16-21-8-5-4-6-9-21)25(28(34)17-22-10-11-22)20-31-26(24)19-29(27)36-2/h4-6,8-9,18-20,22H,3,7,10-17H2,1-2H3
InChIKeyCSQCRKUGVATDPG-UHFFFAOYSA-N
XLogP5.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
CID 157418250
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
1-[4-(3-methoxynaphthalen-2-yl)piperazin-1-yl]propan-1-one
CID 176932959
4-(4-benzyl-3-propanoylquinolin-6-yl)-N-butylpiperidine-1-carboxamide
CID 159412540
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
1-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]butan-1-one
CID 134115155
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
3-amino-1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propan-1-one
CID 4740951
ethyl 4-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088283
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one (CID 161474526) is 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cc3c(Cc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one?
The InChIKey is CSQCRKUGVATDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-7-30(35)33-14-12-32(13-15-33)27-18-24-23(16-21-8-5-4-6-9-21)25(28(34)17-22-10-11-22)20-31-26(24)19-29(27)36-2/h4-6,8-9,18-20,22H,3,7,10-17H2,1-2H3.
What are the key properties of 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one?
1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one has a molecular weight of 485.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 161474526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).