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

C28H32N4O4 — CID 42751474

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccco1
InChIInChI=1S/C28H32N4O4/c33-27(29-11-4-12-31-14-17-35-18-15-31)24-19-23(30-28(34)26-7-3-16-36-26)8-9-25(24)32-13-10-21-5-1-2-6-22(21)20-32/h1-3,5-9,16,19H,4,10-15,17-18,20H2,(H,29,33)(H,30,34)
InChIKeyBCRWXUOPVPRORG-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.55
Rot. Bonds8

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 42751474) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID42751474
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccco1
InChIInChI=1S/C28H32N4O4/c33-27(29-11-4-12-31-14-17-35-18-15-31)24-19-23(30-28(34)26-7-3-16-36-26)8-9-25(24)32-13-10-21-5-1-2-6-22(21)20-32/h1-3,5-9,16,19H,4,10-15,17-18,20H2,(H,29,33)(H,30,34)
InChIKeyBCRWXUOPVPRORG-UHFFFAOYSA-N
XLogP3.55
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751472
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751478
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 5033601
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 42659455
5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 3919832
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 42751375
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 1064004
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064338
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
CID 42752862
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide
CID 1063988
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064339

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide (CID 42751474) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccco1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is BCRWXUOPVPRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-27(29-11-4-12-31-14-17-35-18-15-31)24-19-23(30-28(34)26-7-3-16-36-26)8-9-25(24)32-13-10-21-5-1-2-6-22(21)20-32/h1-3,5-9,16,19H,4,10-15,17-18,20H2,(H,29,33)(H,30,34).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42751474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).