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

C32H44N6O5 — CID 155336240

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

2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336240) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336240
• Molecular Formula: C32H44N6O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.34
• IUPAC Name: 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCc5c(OC)cccc5O4)CCC32)CC1CC#N
• InChI: InChI=1S/C32H44N6O5/c1-4-27(39)38-18-17-37(19-21(38)12-15-33)30-24-11-14-32(13-10-23-25(41-3)8-5-9-26(23)43-32)29(40)28(24)34-31(35-30)42-20-22-7-6-16-36(22)2/h4-5,8-9,21-22,24,28,30-31,34-35H,1,6-7,10-14,16-20H2,2-3H3/t21?,22?,24?,28?,30?,31?,32-/m1/s1
• InChIKey: VTUVNWNIKMQURF-HUXNXEOHSA-N
• XLogP: 1.63
• TPSA: 119.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336240) is 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCc5c(OC)cccc5O4)CCC32)CC1CC#N.

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

The InChIKey is VTUVNWNIKMQURF-HUXNXEOHSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-4-27(39)38-18-17-37(19-21(38)12-15-33)30-24-11-14-32(13-10-23-25(41-3)8-5-9-26(23)43-32)29(40)28(24)34-31(35-30)42-20-22-7-6-16-36(22)2/h4-5,8-9,21-22,24,28,30-31,34-35H,1,6-7,10-14,16-20H2,2-3H3/t21?,22?,24?,28?,30?,31?,32-/m1/s1.

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

2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 592.74 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-5'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).