2-[4-[(3R)-1-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 155336498

About 2-[4-[(3R)-1-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)-1-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 155336498) has the molecular formula C31H43ClN6O3 and a molecular weight of 583.18 g/mol. Its IUPAC name is 2-[4-[(3R)-1-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)-1-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: 155336498
• Molecular Formula: C31H43ClN6O3
• Molecular Weight: 583.18 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-[4-[(3R)-1-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)Cc2ccccc2C(Cl)O4)CC1CC#N
• InChI: InChI=1S/C31H43ClN6O3/c1-3-27(39)38-16-15-37(19-22(38)11-13-33)29-25-10-12-31(17-21-7-4-5-9-24(21)28(32)41-31)18-26(25)34-30(35-29)40-20-23-8-6-14-36(23)2/h3-5,7,9,22-23,25-26,28-30,34-35H,1,6,8,10-12,14-20H2,2H3/t22?,23?,25?,26?,28?,29?,30?,31-/m1/s1
• InChIKey: VXNVVECHRLKACX-ZQJOBMLASA-N
• XLogP: 2.93
• 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	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-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)-1-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 155336498) is 2-[4-[(3R)-1-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)-1-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)-1-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)Cc2ccccc2C(Cl)O4)CC1CC#N.

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

What are the key properties of 2-[4-[(3R)-1-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)-1-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 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-1-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 155336498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).