5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

C26H32N4O2 — CID 1067428

IUPAC5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1)NC1CCCCC1
InChIInChI=1S/C26H32N4O2/c31-25(27-21-10-11-21)23-16-22(29-26(32)28-20-8-2-1-3-9-20)12-13-24(23)30-15-14-18-6-4-5-7-19(18)17-30/h4-7,12-13,16,20-21H,1-3,8-11,14-15,17H2,(H,27,31)(H2,28,29,32)
InChIKeyMFRFWEZZZFWKLS-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.60
Rot. Bonds5

About 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 1067428) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound Name5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
PubChem CID1067428
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1)NC1CCCCC1
InChIInChI=1S/C26H32N4O2/c31-25(27-21-10-11-21)23-16-22(29-26(32)28-20-8-2-1-3-9-20)12-13-24(23)30-15-14-18-6-4-5-7-19(18)17-30/h4-7,12-13,16,20-21H,1-3,8-11,14-15,17H2,(H,27,31)(H2,28,29,32)
InChIKeyMFRFWEZZZFWKLS-UHFFFAOYSA-N
XLogP4.60
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42752860
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
CID 42752862
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 3608965
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 42753033
N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42661945
1-cyclopropyl-3-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]urea
CID 113013160
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
CID 1064216
N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42659981
5-(tert-butylcarbamoylamino)-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752999

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The IUPAC name of 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 1067428) is 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1)NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The InChIKey is MFRFWEZZZFWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c31-25(27-21-10-11-21)23-16-22(29-26(32)28-20-8-2-1-3-9-20)12-13-24(23)30-15-14-18-6-4-5-7-19(18)17-30/h4-7,12-13,16,20-21H,1-3,8-11,14-15,17H2,(H,27,31)(H2,28,29,32).
What are the key properties of 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 432.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 1067428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).