N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H24N4O3 — CID 86904653

IUPACN-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)NC1COc3ccccc31)C2
InChIInChI=1S/C25H24N4O3/c30-24(26-18-8-2-1-3-9-18)27-21-11-6-7-17-15-29(14-13-19(17)21)25(31)28-22-16-32-23-12-5-4-10-20(22)23/h1-12,22H,13-16H2,(H,28,31)(H2,26,27,30)
InChIKeyHMZXMTXJKUCRSU-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.53
Rot. Bonds3

About N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 86904653) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID86904653
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)NC1COc3ccccc31)C2
InChIInChI=1S/C25H24N4O3/c30-24(26-18-8-2-1-3-9-18)27-21-11-6-7-17-15-29(14-13-19(17)21)25(31)28-22-16-32-23-12-5-4-10-20(22)23/h1-12,22H,13-16H2,(H,28,31)(H2,26,27,30)
InChIKeyHMZXMTXJKUCRSU-UHFFFAOYSA-N
XLogP4.53
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
N-(2,3-dihydro-1-benzofuran-3-yl)-3-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 128999864
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 120792760
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 86904653) is N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)NC1COc3ccccc31)C2.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HMZXMTXJKUCRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-24(26-18-8-2-1-3-9-18)27-21-11-6-7-17-15-29(14-13-19(17)21)25(31)28-22-16-32-23-12-5-4-10-20(22)23/h1-12,22H,13-16H2,(H,28,31)(H2,26,27,30).
What are the key properties of N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 86904653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).