N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C37H38N6O4 — CID 178019376

About N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 178019376) has the molecular formula C37H38N6O4 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 178019376
• Molecular Formula: C37H38N6O4
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.30
• IUPAC Name: N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: NCCCc1ccnc(N2CCc3cc(NC(=O)c4ccc(CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C5CC5)cc4)ccc3C2)c1
• InChI: InChI=1S/C37H38N6O4/c38-15-1-2-24-13-16-39-34(18-24)42-17-14-27-19-30(9-7-29(27)22-42)40-36(45)26-5-3-25(4-6-26)21-43(31-10-11-31)37(46)28-8-12-32-33(20-28)47-23-35(44)41-32/h3-9,12-13,16,18-20,31H,1-2,10-11,14-15,17,21-23,38H2,(H,40,45)(H,41,44)
• InChIKey: LNHZILLQJIRQDC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 178019376) is N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NCCCc1ccnc(N2CCc3cc(NC(=O)c4ccc(CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C5CC5)cc4)ccc3C2)c1.

What is the InChIKey of N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is LNHZILLQJIRQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O4/c38-15-1-2-24-13-16-39-34(18-24)42-17-14-27-19-30(9-7-29(27)22-42)40-36(45)26-5-3-25(4-6-26)21-43(31-10-11-31)37(46)28-8-12-32-33(20-28)47-23-35(44)41-32/h3-9,12-13,16,18-20,31H,1-2,10-11,14-15,17,21-23,38H2,(H,40,45)(H,41,44).

What are the key properties of N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 630.75 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-[4-(3-aminopropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 178019376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).