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

C32H39ClN6O2 — CID 167092609

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

2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167092609) has the molecular formula C32H39ClN6O2 and a molecular weight of 575.16 g/mol. Its IUPAC name is 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167092609
• Molecular Formula: C32H39ClN6O2
• Molecular Weight: 575.16 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCCc4ccc(Cl)cc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H39ClN6O2/c1-3-29(40)39-17-16-38(20-24(39)11-14-34)30-26-10-13-32(12-4-6-22-8-9-23(33)18-27(22)32)19-28(26)35-31(36-30)41-21-25-7-5-15-37(25)2/h3,8-9,18,24-25H,1,4-7,10-13,15-17,19-21H2,2H3/t24-,25-,32-/m0/s1
• InChIKey: ORIQLWUYULZEMS-CAHKVJEUSA-N
• XLogP: 4.48
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.16
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167092609) is 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCCc4ccc(Cl)cc42)C3)C[C@@H]1CC#N.

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

The InChIKey is ORIQLWUYULZEMS-CAHKVJEUSA-N. The full InChI is InChI=1S/C32H39ClN6O2/c1-3-29(40)39-17-16-38(20-24(39)11-14-34)30-26-10-13-32(12-4-6-22-8-9-23(33)18-27(22)32)19-28(26)35-31(36-30)41-21-25-7-5-15-37(25)2/h3,8-9,18,24-25H,1,4-7,10-13,15-17,19-21H2,2H3/t24-,25-,32-/m0/s1.

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

2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 575.16 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167092609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).