5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one

C40H55ClN10O4 — CID 158216035

IUPAC5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one
SMILES[2H]C1([2H])C(=O)Nc2ccc(O)cc2C1([2H])[2H].[2H]C1([2H])C(=O)Nc2ccc(OCCCCc3nnnn3C3([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])cc2C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(n2nnnc2CCCCCl)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C20H27N5O2.C11H19ClN4.C9H9NO2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16;12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10;11-7-2-3-8-6(5-7)1-4-9(12)10-8/h10-11,14,16H,1-9,12-13H2,(H,21,26);10H,1-9H2;2-3,5,11H,1,4H2,(H,10,12)/i1D2,2D2,3D2,6D2,7D2,9D2,12D2,16D;1D2,2D2,3D2,6D2,7D2,10D;1D2,4D2
InChIKeyGCQRHRMKMOWRTR-MZBLJOHBSA-N
MW805.58 g/mol
LogP7.48
Rot. Bonds12

About 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one

5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one (PubChem CID 158216035) has the molecular formula C40H55ClN10O4 and a molecular weight of 805.58 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one
PubChem CID158216035
Molecular FormulaC40H55ClN10O4
Molecular Weight805.58 g/mol
Exact Mass804.60
IUPAC Name5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one
SMILES[2H]C1([2H])C(=O)Nc2ccc(O)cc2C1([2H])[2H].[2H]C1([2H])C(=O)Nc2ccc(OCCCCc3nnnn3C3([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])cc2C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(n2nnnc2CCCCCl)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C20H27N5O2.C11H19ClN4.C9H9NO2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16;12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10;11-7-2-3-8-6(5-7)1-4-9(12)10-8/h10-11,14,16H,1-9,12-13H2,(H,21,26);10H,1-9H2;2-3,5,11H,1,4H2,(H,10,12)/i1D2,2D2,3D2,6D2,7D2,9D2,12D2,16D;1D2,2D2,3D2,6D2,7D2,10D;1D2,4D2
InChIKeyGCQRHRMKMOWRTR-MZBLJOHBSA-N
XLogP7.48
TPSA174.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.58
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one?
The IUPAC name of 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one (CID 158216035) is 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one is [2H]C1([2H])C(=O)Nc2ccc(O)cc2C1([2H])[2H].[2H]C1([2H])C(=O)Nc2ccc(OCCCCc3nnnn3C3([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])cc2C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(n2nnnc2CCCCCl)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one?
The InChIKey is GCQRHRMKMOWRTR-MZBLJOHBSA-N. The full InChI is InChI=1S/C20H27N5O2.C11H19ClN4.C9H9NO2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16;12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10;11-7-2-3-8-6(5-7)1-4-9(12)10-8/h10-11,14,16H,1-9,12-13H2,(H,21,26);10H,1-9H2;2-3,5,11H,1,4H2,(H,10,12)/i1D2,2D2,3D2,6D2,7D2,9D2,12D2,16D;1D2,2D2,3D2,6D2,7D2,10D;1D2,4D2.
What are the key properties of 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one?
5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one has a molecular weight of 805.58 g/mol, XLogP of 7.48, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 158216035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).