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

C31H44N6O4 — CID 155336161

IUPAC2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile
SMILESC=CC(O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2ccc(C)cc2O4)CC1CC#N
InChIInChI=1S/C31H44N6O4/c1-4-26(38)37-15-14-36(18-22(37)10-12-32)29-24-9-11-31(17-21-8-7-20(2)16-25(21)41-31)28(39)27(24)33-30(34-29)40-19-23-6-5-13-35(23)3/h4,7-8,16,22-24,26-27,29-30,33-34,38H,1,5-6,9-11,13-15,17-19H2,2-3H3/t22?,23?,24?,26?,27?,29?,30?,31-/m1/s1
InChIKeyZTOLNNOLKGWGFZ-GBKIMYQGSA-N
MW564.73 g/mol
LogP1.33
Rot. Bonds7

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

2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155336161) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile
PubChem CID155336161
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Name2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile
SMILESC=CC(O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2ccc(C)cc2O4)CC1CC#N
InChIInChI=1S/C31H44N6O4/c1-4-26(38)37-15-14-36(18-22(37)10-12-32)29-24-9-11-31(17-21-8-7-20(2)16-25(21)41-31)28(39)27(24)33-30(34-29)40-19-23-6-5-13-35(23)3/h4,7-8,16,22-24,26-27,29-30,33-34,38H,1,5-6,9-11,13-15,17-19H2,2-3H3/t22?,23?,24?,26?,27?,29?,30?,31-/m1/s1
InChIKeyZTOLNNOLKGWGFZ-GBKIMYQGSA-N
XLogP1.33
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile (CID 155336161) is 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2ccc(C)cc2O4)CC1CC#N.
What is the InChIKey of 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is ZTOLNNOLKGWGFZ-GBKIMYQGSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-4-26(38)37-15-14-36(18-22(37)10-12-32)29-24-9-11-31(17-21-8-7-20(2)16-25(21)41-31)28(39)27(24)33-30(34-29)40-19-23-6-5-13-35(23)3/h4,7-8,16,22-24,26-27,29-30,33-34,38H,1,5-6,9-11,13-15,17-19H2,2-3H3/t22?,23?,24?,26?,27?,29?,30?,31-/m1/s1.
What are the key properties of 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile?
2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 564.73 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-hydroxyprop-2-enyl)-4-[(7R)-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).