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

C31H42N6O5 — CID 167092491

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

2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167092491) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167092491
• Molecular Formula: C31H42N6O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cccc(OC)c2O4)CC1CC#N
• InChI: InChI=1S/C31H42N6O5/c1-4-25(38)37-16-15-36(18-21(37)11-13-32)29-23-10-12-31(17-20-7-5-9-24(40-3)27(20)42-31)28(39)26(23)33-30(34-29)41-19-22-8-6-14-35(22)2/h4-5,7,9,21-23,26,29-30,33-34H,1,6,8,10-12,14-19H2,2-3H3/t21?,22?,23?,26?,29?,30?,31-/m1/s1
• InChIKey: UPHBNVTWAZBGCE-XOZAWUMBSA-N
• XLogP: 1.24
• TPSA: 119.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	1.24
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-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167092491) is 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cccc(OC)c2O4)CC1CC#N.

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

The InChIKey is UPHBNVTWAZBGCE-XOZAWUMBSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-4-25(38)37-16-15-36(18-21(37)11-13-32)29-23-10-12-31(17-20-7-5-9-24(40-3)27(20)42-31)28(39)26(23)33-30(34-29)41-19-22-8-6-14-35(22)2/h4-5,7,9,21-23,26,29-30,33-34H,1,6,8,10-12,14-19H2,2-3H3/t21?,22?,23?,26?,29?,30?,31-/m1/s1.

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

2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 578.71 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-7'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167092491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).