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

C32H45N7O5 — CID 155335892

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

2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155335892) has the molecular formula C32H45N7O5 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155335892
• Molecular Formula: C32H45N7O5
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.35
• IUPAC Name: 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)CN(C)c2cccc(OC)c2O4)CC1CC#N
• InChI: InChI=1S/C32H45N7O5/c1-5-26(40)39-17-16-38(18-21(39)12-14-33)30-23-11-13-32(20-37(3)24-9-6-10-25(42-4)28(24)44-32)29(41)27(23)34-31(35-30)43-19-22-8-7-15-36(22)2/h5-6,9-10,21-23,27,30-31,34-35H,1,7-8,11-13,15-20H2,2-4H3/t21?,22?,23?,27?,30?,31?,32-/m1/s1
• InChIKey: WKZNKWFVJBSYEI-ATAYYZPLSA-N
• XLogP: 1.14
• TPSA: 122.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155335892) is 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)CN(C)c2cccc(OC)c2O4)CC1CC#N.

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

The InChIKey is WKZNKWFVJBSYEI-ATAYYZPLSA-N. The full InChI is InChI=1S/C32H45N7O5/c1-5-26(40)39-17-16-38(18-21(39)12-14-33)30-23-11-13-32(20-37(3)24-9-6-10-25(42-4)28(24)44-32)29(41)27(23)34-31(35-30)43-19-22-8-7-15-36(22)2/h5-6,9-10,21-23,27,30-31,34-35H,1,7-8,11-13,15-20H2,2-4H3/t21?,22?,23?,27?,30?,31?,32-/m1/s1.

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

2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 607.76 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-8'-methoxy-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1,4-benzoxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155335892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).