formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C39H43N7O4 — CID 175333943

About formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 175333943) has the molecular formula C39H43N7O4 and a molecular weight of 673.82 g/mol. Its IUPAC name is formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 175333943
• Molecular Formula: C39H43N7O4
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.34
• IUPAC Name: formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)/C=C/c4ccncc4)C(CC#N)C3)n1)CCC(c1cccc3ccccc13)C2.O=CO
• InChI: InChI=1S/C38H41N7O2.CH2O2/c1-43-21-5-8-31(43)26-47-38-41-35-24-29(33-10-4-7-28-6-2-3-9-32(28)33)12-13-34(35)37(42-38)44-22-23-45(30(25-44)15-18-39)36(46)14-11-27-16-19-40-20-17-27;2-1-3/h2-4,6-7,9-11,14,16-17,19-20,29-31H,5,8,12-13,15,21-26H2,1H3;1H,(H,2,3)/b14-11+
• InChIKey: LSSUGHWGTPHQEP-JHGYPSGKSA-N
• XLogP: 5.12
• TPSA: 135.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 175333943) is formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)/C=C/c4ccncc4)C(CC#N)C3)n1)CCC(c1cccc3ccccc13)C2.O=CO.

What is the InChIKey of formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is LSSUGHWGTPHQEP-JHGYPSGKSA-N. The full InChI is InChI=1S/C38H41N7O2.CH2O2/c1-43-21-5-8-31(43)26-47-38-41-35-24-29(33-10-4-7-28-6-2-3-9-32(28)33)12-13-34(35)37(42-38)44-22-23-45(30(25-44)15-18-39)36(46)14-11-27-16-19-40-20-17-27;2-1-3/h2-4,6-7,9-11,14,16-17,19-20,29-31H,5,8,12-13,15,21-26H2,1H3;1H,(H,2,3)/b14-11+;.

What are the key properties of formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 673.82 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175333943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).