2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde

C27H33N3O3S — CID 126748195

IUPAC2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
SMILESCCCSc1cccc(N2CCN(CCCCOc3ccc4ccc(=O)[nH]c4c3)CC2)c1C=O
InChIInChI=1S/C27H33N3O3S/c1-2-18-34-26-7-5-6-25(23(26)20-31)30-15-13-29(14-16-30)12-3-4-17-33-22-10-8-21-9-11-27(32)28-24(21)19-22/h5-11,19-20H,2-4,12-18H2,1H3,(H,28,32)
InChIKeyKKAHAMCPXLEHDY-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.82
Rot. Bonds11

About 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde

2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde (PubChem CID 126748195) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
PubChem CID126748195
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
SMILESCCCSc1cccc(N2CCN(CCCCOc3ccc4ccc(=O)[nH]c4c3)CC2)c1C=O
InChIInChI=1S/C27H33N3O3S/c1-2-18-34-26-7-5-6-25(23(26)20-31)30-15-13-29(14-16-30)12-3-4-17-33-22-10-8-21-9-11-27(32)28-24(21)19-22/h5-11,19-20H,2-4,12-18H2,1H3,(H,28,32)
InChIKeyKKAHAMCPXLEHDY-UHFFFAOYSA-N
XLogP4.82
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
7-[4-[4-[2-[(Z)-prop-1-enyl]phenyl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 135231666
7-[4-[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
CID 66633584
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
CID 172693991
7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
CID 56599011
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
CID 161471650
7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 169434962
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 102602660
ethane;7-pentoxy-1H-quinolin-2-one
CID 144829550

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde?
The IUPAC name of 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde (CID 126748195) is 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde.
What is the SMILES notation for 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde?
The canonical SMILES for 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde is CCCSc1cccc(N2CCN(CCCCOc3ccc4ccc(=O)[nH]c4c3)CC2)c1C=O.
What is the InChIKey of 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde?
The InChIKey is KKAHAMCPXLEHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-2-18-34-26-7-5-6-25(23(26)20-31)30-15-13-29(14-16-30)12-3-4-17-33-22-10-8-21-9-11-27(32)28-24(21)19-22/h5-11,19-20H,2-4,12-18H2,1H3,(H,28,32).
What are the key properties of 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde?
2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde has a molecular weight of 479.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde is sourced from PubChem (CID 126748195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).