1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide

C32H37N5O6 — CID 167003151

About 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide

1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide (PubChem CID 167003151) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide.

Molecular Properties

• Compound Name: 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
• PubChem CID: 167003151
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CN(C(=O)C3(C(=O)NC4CCC4)CC3)C1)O2
• InChI: InChI=1S/C32H37N5O6/c38-24(17-36-13-10-20-4-1-2-5-22(20)16-36)15-33-27(39)21-8-9-26-25(14-21)35-29(41)32(43-26)18-37(19-32)30(42)31(11-12-31)28(40)34-23-6-3-7-23/h1-2,4-5,8-9,14,23-24,38H,3,6-7,10-13,15-19H2,(H,33,39)(H,34,40)(H,35,41)
• InChIKey: WEKKDQWYCBIGSG-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?

The IUPAC name of 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide (CID 167003151) is 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide.

What is the SMILES notation for 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?

The canonical SMILES for 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CN(C(=O)C3(C(=O)NC4CCC4)CC3)C1)O2.

What is the InChIKey of 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?

The InChIKey is WEKKDQWYCBIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c38-24(17-36-13-10-20-4-1-2-5-22(20)16-36)15-33-27(39)21-8-9-26-25(14-21)35-29(41)32(43-26)18-37(19-32)30(42)31(11-12-31)28(40)34-23-6-3-7-23/h1-2,4-5,8-9,14,23-24,38H,3,6-7,10-13,15-19H2,(H,33,39)(H,34,40)(H,35,41).

What are the key properties of 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?

1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide is sourced from PubChem (CID 167003151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).