2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C39H58N6O3 — CID 155336826

About 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336826) has the molecular formula C39H58N6O3 and a molecular weight of 658.93 g/mol. Its IUPAC name is 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336826
• Molecular Formula: C39H58N6O3
• Molecular Weight: 658.93 g/mol
• Exact Mass: 658.46
• IUPAC Name: 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2(C3CCCCCC3)NC(OCC3CCCN3C)NC3C[C@]4(CCc5cccc(C)c5O4)CCC32)CC1CC#N
• InChI: InChI=1S/C39H58N6O3/c1-4-35(46)45-24-23-44(26-31(45)18-21-40)39(30-13-7-5-6-8-14-30)33-17-20-38(19-16-29-12-9-11-28(2)36(29)48-38)25-34(33)41-37(42-39)47-27-32-15-10-22-43(32)3/h4,9,11-12,30-34,37,41-42H,1,5-8,10,13-20,22-27H2,2-3H3/t31?,32?,33?,34?,37?,38-,39?/m0/s1
• InChIKey: KPBZSLCMULVVIJ-JSCLQCHTSA-N
• XLogP: 5.09
• TPSA: 93.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.93
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336826) is 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2(C3CCCCCC3)NC(OCC3CCCN3C)NC3C[C@]4(CCc5cccc(C)c5O4)CCC32)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KPBZSLCMULVVIJ-JSCLQCHTSA-N. The full InChI is InChI=1S/C39H58N6O3/c1-4-35(46)45-24-23-44(26-31(45)18-21-40)39(30-13-7-5-6-8-14-30)33-17-20-38(19-16-29-12-9-11-28(2)36(29)48-38)25-34(33)41-37(42-39)47-27-32-15-10-22-43(32)3/h4,9,11-12,30-34,37,41-42H,1,5-8,10,13-20,22-27H2,2-3H3/t31?,32?,33?,34?,37?,38-,39?/m0/s1.

What are the key properties of 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 658.93 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-4-cycloheptyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,3,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).