1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C34H34ClN5O3 — CID 171582457

About 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171582457) has the molecular formula C34H34ClN5O3 and a molecular weight of 596.13 g/mol. Its IUPAC name is 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171582457
• Molecular Formula: C34H34ClN5O3
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.24
• IUPAC Name: 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)[C@@H](C)C1
• InChI: InChI=1S/C34H34ClN5O3/c1-4-29(41)39-15-16-40(21(2)19-39)33-31-28(36-34(37-33)43-20-23-10-7-14-38(23)3)18-26(25-13-17-42-32(25)31)24-11-5-8-22-9-6-12-27(35)30(22)24/h4-6,8-9,11-13,17-18,21,23H,1,7,10,14-16,19-20H2,2-3H3/t21-,23-/m0/s1
• InChIKey: ZHFLHNWGPHGBHW-GMAHTHKFSA-N
• XLogP: 6.55
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	6.55
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 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171582457) is 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZHFLHNWGPHGBHW-GMAHTHKFSA-N. The full InChI is InChI=1S/C34H34ClN5O3/c1-4-29(41)39-15-16-40(21(2)19-39)33-31-28(36-34(37-33)43-20-23-10-7-14-38(23)3)18-26(25-13-17-42-32(25)31)24-11-5-8-22-9-6-12-27(35)30(22)24/h4-6,8-9,11-13,17-18,21,23H,1,7,10,14-16,19-20H2,2-3H3/t21-,23-/m0/s1.

What are the key properties of 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 596.13 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).