N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide

C27H29N3O3 — CID 42752862

IUPACN-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CCCCC2)c1)c1ccco1
InChIInChI=1S/C27H29N3O3/c31-26(28-21-9-2-1-3-10-21)23-17-22(29-27(32)25-11-6-16-33-25)12-13-24(23)30-15-14-19-7-4-5-8-20(19)18-30/h4-8,11-13,16-17,21H,1-3,9-10,14-15,18H2,(H,28,31)(H,29,32)
InChIKeyOFAHDBIYPKFJSR-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.16
Rot. Bonds5

About N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide

N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide (PubChem CID 42752862) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
PubChem CID42752862
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CCCCC2)c1)c1ccco1
InChIInChI=1S/C27H29N3O3/c31-26(28-21-9-2-1-3-10-21)23-17-22(29-27(32)25-11-6-16-33-25)12-13-24(23)30-15-14-19-7-4-5-8-20(19)18-30/h4-8,11-13,16-17,21H,1-3,9-10,14-15,18H2,(H,28,31)(H,29,32)
InChIKeyOFAHDBIYPKFJSR-UHFFFAOYSA-N
XLogP5.16
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42751474
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
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
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
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
N-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]furan-2-carboxamide
CID 1320461
N-cyclooctylfuran-2-carboxamide
CID 790432

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide (CID 42752862) is N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CCCCC2)c1)c1ccco1.
What is the InChIKey of N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide?
The InChIKey is OFAHDBIYPKFJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-26(28-21-9-2-1-3-10-21)23-17-22(29-27(32)25-11-6-16-33-25)12-13-24(23)30-15-14-19-7-4-5-8-20(19)18-30/h4-8,11-13,16-17,21H,1-3,9-10,14-15,18H2,(H,28,31)(H,29,32).
What are the key properties of N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide?
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42752862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).