2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H36N6O2 — CID 156703899

About 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156703899) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156703899
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCc2ccc(C4CC4)cc2-3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H36N6O2/c1-3-27(37)36-16-15-35(18-23(36)12-13-31)29-25-11-10-21-8-9-22(20-6-7-20)17-26(21)28(25)32-30(33-29)38-19-24-5-4-14-34(24)2/h3,8-9,17,20,23-24H,1,4-7,10-12,14-16,18-19H2,2H3/t23-,24-/m0/s1
• InChIKey: PMVBYWFNTRBLOB-ZEQRLZLVSA-N
• XLogP: 3.71
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.71
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-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156703899) is 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCc2ccc(C4CC4)cc2-3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is PMVBYWFNTRBLOB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-3-27(37)36-16-15-35(18-23(36)12-13-31)29-25-11-10-21-8-9-22(20-6-7-20)17-26(21)28(25)32-30(33-29)38-19-24-5-4-14-34(24)2/h3,8-9,17,20,23-24H,1,4-7,10-12,14-16,18-19H2,2H3/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 512.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156703899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).