N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

C26H31N3O2 — CID 42752860

IUPACN-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESO=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C26H31N3O2/c30-25(19-10-11-19)28-22-12-13-24(29-15-14-18-6-4-5-7-20(18)17-29)23(16-22)26(31)27-21-8-2-1-3-9-21/h4-7,12-13,16,19,21H,1-3,8-11,14-15,17H2,(H,27,31)(H,28,30)
InChIKeyKDRFZWKRYFFDIJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.66
Rot. Bonds5

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

N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 42752860) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
PubChem CID42752860
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESO=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C26H31N3O2/c30-25(19-10-11-19)28-22-12-13-24(29-15-14-18-6-4-5-7-20(18)17-29)23(16-22)26(31)27-21-8-2-1-3-9-21/h4-7,12-13,16,19,21H,1-3,8-11,14-15,17H2,(H,27,31)(H,28,30)
InChIKeyKDRFZWKRYFFDIJ-UHFFFAOYSA-N
XLogP4.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
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

5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 1067428
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
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(4-methylpiperidin-1-yl)benzamide
CID 4265195
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 42753033
5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 3608965
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762524
N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42661945
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
CID 113013105

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The IUPAC name of N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 42752860) is N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The InChIKey is KDRFZWKRYFFDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-25(19-10-11-19)28-22-12-13-24(29-15-14-18-6-4-5-7-20(18)17-29)23(16-22)26(31)27-21-8-2-1-3-9-21/h4-7,12-13,16,19,21H,1-3,8-11,14-15,17H2,(H,27,31)(H,28,30).
What are the key properties of N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 417.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 42752860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).