4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide

C35H42ClN7O5 — CID 166488714

About 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide

4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide (PubChem CID 166488714) has the molecular formula C35H42ClN7O5 and a molecular weight of 676.22 g/mol. Its IUPAC name is 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide.

Molecular Properties

• Compound Name: 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide
• PubChem CID: 166488714
• Molecular Formula: C35H42ClN7O5
• Molecular Weight: 676.22 g/mol
• Exact Mass: 675.29
• IUPAC Name: 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide
• SMILES: C=Nc1cc(C(=O)NC2CCC(C(=O)N3CCC(O)(Cn4cnc5cc(NC(=O)CN(C)C)ccc5c4=O)CC3)CC2)ccc1C(=C)Cl
• InChI: InChI=1S/C35H42ClN7O5/c1-22(36)27-11-7-24(17-29(27)37-2)32(45)40-25-8-5-23(6-9-25)33(46)42-15-13-35(48,14-16-42)20-43-21-38-30-18-26(10-12-28(30)34(43)47)39-31(44)19-41(3)4/h7,10-12,17-18,21,23,25,48H,1-2,5-6,8-9,13-16,19-20H2,3-4H3,(H,39,44)(H,40,45)
• InChIKey: GDBSIZDOWGPEIM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 149.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.22
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide?

The IUPAC name of 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide (CID 166488714) is 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide.

What is the SMILES notation for 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide?

The canonical SMILES for 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide is C=Nc1cc(C(=O)NC2CCC(C(=O)N3CCC(O)(Cn4cnc5cc(NC(=O)CN(C)C)ccc5c4=O)CC3)CC2)ccc1C(=C)Cl.

What is the InChIKey of 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide?

The InChIKey is GDBSIZDOWGPEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN7O5/c1-22(36)27-11-7-24(17-29(27)37-2)32(45)40-25-8-5-23(6-9-25)33(46)42-15-13-35(48,14-16-42)20-43-21-38-30-18-26(10-12-28(30)34(43)47)39-31(44)19-41(3)4/h7,10-12,17-18,21,23,25,48H,1-2,5-6,8-9,13-16,19-20H2,3-4H3,(H,39,44)(H,40,45).

What are the key properties of 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide?

4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide has a molecular weight of 676.22 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-chloroethenyl)-N-[4-[4-[[7-[[2-(dimethylamino)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidine-1-carbonyl]cyclohexyl]-3-(methylideneamino)benzamide is sourced from PubChem (CID 166488714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).