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

C32H44N6O4 — CID 155726618

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

2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726618) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726618
• Molecular Formula: C32H44N6O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.34
• IUPAC Name: 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)Cc2cccc(C)c2CO4)CC1CC#N
• InChI: InChI=1S/C32H44N6O4/c1-4-27(39)38-16-15-37(18-23(38)11-13-33)30-25-10-12-32(17-22-8-5-7-21(2)26(22)20-42-32)29(40)28(25)34-31(35-30)41-19-24-9-6-14-36(24)3/h4-5,7-8,23-25,28,30-31,34-35H,1,6,9-12,14-20H2,2-3H3/t23?,24?,25?,28?,30?,31?,32-/m0/s1
• InChIKey: YUJQLUMLSVSRGT-JSTNJGLMSA-N
• XLogP: 1.68
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726618) is 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)Cc2cccc(C)c2CO4)CC1CC#N.

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

The InChIKey is YUJQLUMLSVSRGT-JSTNJGLMSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-4-27(39)38-16-15-37(18-23(38)11-13-33)30-25-10-12-32(17-22-8-5-7-21(2)26(22)20-42-32)29(40)28(25)34-31(35-30)41-19-24-9-6-14-36(24)3/h4-5,7-8,23-25,28,30-31,34-35H,1,6,9-12,14-20H2,2-3H3/t23?,24?,25?,28?,30?,31?,32-/m0/s1.

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

2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 576.74 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).