2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H43N7O3 — CID 155336669

IUPAC2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@@]4(CCC32)C(=O)N(C)c2ccccc24)C[C@@H]1CC#N
InChIInChI=1S/C31H43N7O3/c1-4-27(39)38-17-16-37(19-21(38)12-14-32)28-23-11-13-31(24-9-5-6-10-26(24)36(3)29(31)40)18-25(23)33-30(34-28)41-20-22-8-7-15-35(22)2/h4-6,9-10,21-23,25,28,30,33-34H,1,7-8,11-13,15-20H2,2-3H3/t21-,22-,23?,25?,28?,30?,31+/m0/s1
InChIKeyPLCAKIAIABMOQL-TWSPVXHQSA-N
MW561.73 g/mol
LogP1.60
Rot. Bonds6

About 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336669) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155336669
Molecular FormulaC31H43N7O3
Molecular Weight561.73 g/mol
Exact Mass561.34
IUPAC Name2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@@]4(CCC32)C(=O)N(C)c2ccccc24)C[C@@H]1CC#N
InChIInChI=1S/C31H43N7O3/c1-4-27(39)38-17-16-37(19-21(38)12-14-32)28-23-11-13-31(24-9-5-6-10-26(24)36(3)29(31)40)18-25(23)33-30(34-28)41-20-22-8-7-15-35(22)2/h4-6,9-10,21-23,25,28,30,33-34H,1,7-8,11-13,15-20H2,2-3H3/t21-,22-,23?,25?,28?,30?,31+/m0/s1
InChIKeyPLCAKIAIABMOQL-TWSPVXHQSA-N
XLogP1.60
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726816
2-[(2R)-4-[(7S)-7'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-quinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155336166
2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155336295
2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155335982
2-[(2R)-4-[(7S)-5'-fluoro-1'-methyl-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155335964
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
2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155336221
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155336347
2-[4-[(7R)-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167093017
2-[4-[(7S)-8'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155335897
2-[4-[(7R)-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726752
2-[4-[(7S)-6'-fluoro-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155336448

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336669) is 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@@]4(CCC32)C(=O)N(C)c2ccccc24)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is PLCAKIAIABMOQL-TWSPVXHQSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-4-27(39)38-17-16-37(19-21(38)12-14-32)28-23-11-13-31(24-9-5-6-10-26(24)36(3)29(31)40)18-25(23)33-30(34-28)41-20-22-8-7-15-35(22)2/h4-6,9-10,21-23,25,28,30,33-34H,1,7-8,11-13,15-20H2,2-3H3/t21-,22-,23?,25?,28?,30?,31+/m0/s1.
What are the key properties of 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 561.73 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(7R)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).