2-[4-[(7S)-7'-chloro-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

C31H41ClN6O4 — CID 167093051

About 2-[4-[(7S)-7'-chloro-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)-7'-chloro-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 167093051) has the molecular formula C31H41ClN6O4 and a molecular weight of 597.16 g/mol. Its IUPAC name is 2-[4-[(7S)-7'-chloro-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)-7'-chloro-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: 167093051
• Molecular Formula: C31H41ClN6O4
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.29
• IUPAC Name: 2-[4-[(7S)-7'-chloro-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)Cc2ccc(Cl)cc2CO4)CC1CC#N
• InChI: InChI=1S/C31H41ClN6O4/c1-3-26(39)38-14-13-37(17-23(38)9-11-33)29-25-8-10-31(16-20-6-7-22(32)15-21(20)18-42-31)28(40)27(25)34-30(35-29)41-19-24-5-4-12-36(24)2/h3,6-7,15,23-25,27,29-30,34-35H,1,4-5,8-10,12-14,16-19H2,2H3/t23?,24?,25?,27?,29?,30?,31-/m0/s1
• InChIKey: LSKLUJMZQUGJET-LPZWKPCXSA-N
• XLogP: 2.02
• 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	597.16
LogP ≤ 5	2.02
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)-7'-chloro-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)-7'-chloro-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 167093051) is 2-[4-[(7S)-7'-chloro-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)-7'-chloro-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)-7'-chloro-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)Cc2ccc(Cl)cc2CO4)CC1CC#N.

What is the InChIKey of 2-[4-[(7S)-7'-chloro-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 LSKLUJMZQUGJET-LPZWKPCXSA-N. The full InChI is InChI=1S/C31H41ClN6O4/c1-3-26(39)38-14-13-37(17-23(38)9-11-33)29-25-8-10-31(16-20-6-7-22(32)15-21(20)18-42-31)28(40)27(25)34-30(35-29)41-19-24-5-4-12-36(24)2/h3,6-7,15,23-25,27,29-30,34-35H,1,4-5,8-10,12-14,16-19H2,2H3/t23?,24?,25?,27?,29?,30?,31-/m0/s1.

What are the key properties of 2-[4-[(7S)-7'-chloro-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)-7'-chloro-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 597.16 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-7'-chloro-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 167093051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).