1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde

C25H34ClN5O3 — CID 174635743

IUPAC1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde
SMILESO=CC1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1C(=O)CCCCl
InChIInChI=1S/C25H34ClN5O3/c26-15-6-10-25(33)30-21(18-32)12-11-19-17-22(13-14-23(19)30)34-16-5-4-9-24-27-28-29-31(24)20-7-2-1-3-8-20/h13-14,17-18,20-21H,1-12,15-16H2
InChIKeyAWOKZAOAMWJIHC-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.45
Rot. Bonds11

About 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde

1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde (PubChem CID 174635743) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde
PubChem CID174635743
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Name1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde
SMILESO=CC1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1C(=O)CCCCl
InChIInChI=1S/C25H34ClN5O3/c26-15-6-10-25(33)30-21(18-32)12-11-19-17-22(13-14-23(19)30)34-16-5-4-9-24-27-28-29-31(24)20-7-2-1-3-8-20/h13-14,17-18,20-21H,1-12,15-16H2
InChIKeyAWOKZAOAMWJIHC-UHFFFAOYSA-N
XLogP4.45
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cilostazol
CID 2754
Opc 13013
CID 45358936
4'-Hydroxycilostazol, trans-
CID 10022985
Opc-13326
CID 10045635
6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-1-(3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)-3,4-dihydroquinolin-2(1H)-one
CID 167313176
Cilostazol-d11
CID 45038681
6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-1-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butyl]-3,4-dihydro-2(1H)-quinolinone
CID 57643991
6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164577661
6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164577662
6-[4-[1-[(1R,2R)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164577663
6-[4-[1-(3,3-difluorocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164577664
6-[4-[1-(4,4-difluorocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164577665

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
The IUPAC name of 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde (CID 174635743) is 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde.
What is the SMILES notation for 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
The canonical SMILES for 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde is O=CC1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1C(=O)CCCCl.
What is the InChIKey of 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
The InChIKey is AWOKZAOAMWJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O3/c26-15-6-10-25(33)30-21(18-32)12-11-19-17-22(13-14-23(19)30)34-16-5-4-9-24-27-28-29-31(24)20-7-2-1-3-8-20/h13-14,17-18,20-21H,1-12,15-16H2.
What are the key properties of 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?
1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde has a molecular weight of 488.03 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde is sourced from PubChem (CID 174635743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).