3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone

C38H47N5O2 — CID 144586761

About 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone

3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 144586761) has the molecular formula C38H47N5O2 and a molecular weight of 605.83 g/mol. Its IUPAC name is 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

• Compound Name: 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone
• PubChem CID: 144586761
• Molecular Formula: C38H47N5O2
• Molecular Weight: 605.83 g/mol
• Exact Mass: 605.37
• IUPAC Name: 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone
• SMILES: CCCCN1C(=O)C2(CCN(C(C)C)CC2)N=C1c1ccc(-c2ccc3cnccc3c2)cc1.O=C(C1CC1)N1CC=CCC1
• InChI: InChI=1S/C29H34N4O.C9H13NO/c1-4-5-16-33-27(31-29(28(33)34)13-17-32(18-14-29)21(2)3)23-8-6-22(7-9-23)24-10-11-26-20-30-15-12-25(26)19-24;11-9(8-4-5-8)10-6-2-1-3-7-10/h6-12,15,19-21H,4-5,13-14,16-18H2,1-3H3;1-2,8H,3-7H2
• InChIKey: KJVYNXPCJPYNTM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 69.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone?

The IUPAC name of 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone (CID 144586761) is 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone.

What is the SMILES notation for 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone?

The canonical SMILES for 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone is CCCCN1C(=O)C2(CCN(C(C)C)CC2)N=C1c1ccc(-c2ccc3cnccc3c2)cc1.O=C(C1CC1)N1CC=CCC1.

What is the InChIKey of 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone?

The InChIKey is KJVYNXPCJPYNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O.C9H13NO/c1-4-5-16-33-27(31-29(28(33)34)13-17-32(18-14-29)21(2)3)23-8-6-22(7-9-23)24-10-11-26-20-30-15-12-25(26)19-24;11-9(8-4-5-8)10-6-2-1-3-7-10/h6-12,15,19-21H,4-5,13-14,16-18H2,1-3H3;1-2,8H,3-7H2.

What are the key properties of 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone?

3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 605.83 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 144586761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).