2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C40H57ClN6O3 — CID 155336845

About 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336845) has the molecular formula C40H57ClN6O3 and a molecular weight of 705.39 g/mol. Its IUPAC name is 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336845
• Molecular Formula: C40H57ClN6O3
• Molecular Weight: 705.39 g/mol
• Exact Mass: 704.42
• IUPAC Name: 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3(C4CCCCCCC4)C(=O)[C@]4(CCc5c(Cl)cccc5C4)CCC23)CC1CC#N
• InChI: InChI=1S/C40H57ClN6O3/c1-3-35(48)47-24-23-46(26-30(47)18-21-42)36-33-17-20-39(19-16-32-28(25-39)11-9-15-34(32)41)37(49)40(33,29-12-7-5-4-6-8-13-29)44-38(43-36)50-27-31-14-10-22-45(31)2/h3,9,11,15,29-31,33,36,38,43-44H,1,4-8,10,12-14,16-20,22-27H2,2H3/t30?,31?,33?,36?,38?,39-,40?/m1/s1
• InChIKey: DNCYAQBDOKJGIS-KJOTYKRISA-N
• XLogP: 5.42
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.39
LogP ≤ 5	5.42
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-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336845) is 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3(C4CCCCCCC4)C(=O)[C@]4(CCc5c(Cl)cccc5C4)CCC23)CC1CC#N.

What is the InChIKey of 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is DNCYAQBDOKJGIS-KJOTYKRISA-N. The full InChI is InChI=1S/C40H57ClN6O3/c1-3-35(48)47-24-23-46(26-30(47)18-21-42)36-33-17-20-39(19-16-32-28(25-39)11-9-15-34(32)41)37(49)40(33,29-12-7-5-4-6-8-13-29)44-38(43-36)50-27-31-14-10-22-45(31)2/h3,9,11,15,29-31,33,36,38,43-44H,1,4-8,10,12-14,16-20,22-27H2,2H3/t30?,31?,33?,36?,38?,39-,40?/m1/s1.

What are the key properties of 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 705.39 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-8'-chloro-8a-cyclooctyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).