N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H42N2O3S — CID 86737592

IUPACN-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=C(CCC(=S)N1Cc2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C20H19NO3S.C12H23N/c22-18(14-6-2-1-3-7-14)10-11-19(25)21-13-16-9-5-4-8-15(16)12-17(21)20(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,17H,10-13H2,(H,23,24);11-13H,1-10H2
InChIKeyWQIDFXQJFDGNIX-UHFFFAOYSA-N
MW534.77 g/mol
LogP6.73
Rot. Bonds7

About N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 86737592) has the molecular formula C32H42N2O3S and a molecular weight of 534.77 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID86737592
Molecular FormulaC32H42N2O3S
Molecular Weight534.77 g/mol
Exact Mass534.29
IUPAC NameN-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=C(CCC(=S)N1Cc2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C20H19NO3S.C12H23N/c22-18(14-6-2-1-3-7-14)10-11-19(25)21-13-16-9-5-4-8-15(16)12-17(21)20(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,17H,10-13H2,(H,23,24);11-13H,1-10H2
InChIKeyWQIDFXQJFDGNIX-UHFFFAOYSA-N
XLogP6.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196199
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895751
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 86737592) is N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C1CCC(NC2CCCCC2)CC1.O=C(CCC(=S)N1Cc2ccccc2CC1C(=O)O)c1ccccc1.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WQIDFXQJFDGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S.C12H23N/c22-18(14-6-2-1-3-7-14)10-11-19(25)21-13-16-9-5-4-8-15(16)12-17(21)20(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,17H,10-13H2,(H,23,24);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 534.77 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 86737592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).