2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H43ClN6O3 — CID 155335899

About 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155335899) has the molecular formula C31H43ClN6O3 and a molecular weight of 583.18 g/mol. Its IUPAC name is 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155335899
• Molecular Formula: C31H43ClN6O3
• Molecular Weight: 583.18 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@@]4(CCC32)Cc2c(Cl)cccc2CO4)CC1CC#N
• InChI: InChI=1S/C31H43ClN6O3/c1-3-28(39)38-15-14-37(18-22(38)10-12-33)29-24-9-11-31(16-25-21(19-41-31)6-4-8-26(25)32)17-27(24)34-30(35-29)40-20-23-7-5-13-36(23)2/h3-4,6,8,22-24,27,29-30,34-35H,1,5,7,9-11,13-20H2,2H3/t22?,23?,24?,27?,29?,30?,31-/m1/s1
• InChIKey: LJEXRNSOHIMLMY-CHYQNGGPSA-N
• XLogP: 2.85
• TPSA: 93.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.18
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155335899) is 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@@]4(CCC32)Cc2c(Cl)cccc2CO4)CC1CC#N.

What is the InChIKey of 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is LJEXRNSOHIMLMY-CHYQNGGPSA-N. The full InChI is InChI=1S/C31H43ClN6O3/c1-3-28(39)38-15-14-37(18-22(38)10-12-33)29-24-9-11-31(16-25-21(19-41-31)6-4-8-26(25)32)17-27(24)34-30(35-29)40-20-23-7-5-13-36(23)2/h3-4,6,8,22-24,27,29-30,34-35H,1,5,7,9-11,13-20H2,2H3/t22?,23?,24?,27?,29?,30?,31-/m1/s1.

What are the key properties of 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 583.18 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-5-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155335899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).