6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline

C35H38N5O7S- — CID 91803019

About 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline

6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline (PubChem CID 91803019) has the molecular formula C35H38N5O7S- and a molecular weight of 672.78 g/mol. Its IUPAC name is 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline.

Molecular Properties

• Compound Name: 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline
• PubChem CID: 91803019
• Molecular Formula: C35H38N5O7S-
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.25
• IUPAC Name: 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline
• SMILES: CCCn1c(=O)n(OCc2ccccc2)c(=O)c2cc(C#Cc3ccc(N4CCN(N(C(C(=O)O)C(C)C)S(=O)[O-])CC4)cc3)ccc21
• InChI: InChI=1S/C35H39N5O7S/c1-4-18-38-31-17-14-27(23-30(31)33(41)39(35(38)44)47-24-28-8-6-5-7-9-28)11-10-26-12-15-29(16-13-26)36-19-21-37(22-20-36)40(48(45)46)32(25(2)3)34(42)43/h5-9,12-17,23,25,32H,4,18-22,24H2,1-3H3,(H,42,43)(H,45,46)/p-1
• InChIKey: LMLYIJXIGBHSKO-UHFFFAOYSA-M
• XLogP: 2.84
• TPSA: 140.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline?

The IUPAC name of 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline (CID 91803019) is 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline.

What is the SMILES notation for 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline?

The canonical SMILES for 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline is CCCn1c(=O)n(OCc2ccccc2)c(=O)c2cc(C#Cc3ccc(N4CCN(N(C(C(=O)O)C(C)C)S(=O)[O-])CC4)cc3)ccc21.

What is the InChIKey of 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline?

The InChIKey is LMLYIJXIGBHSKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H39N5O7S/c1-4-18-38-31-17-14-27(23-30(31)33(41)39(35(38)44)47-24-28-8-6-5-7-9-28)11-10-26-12-15-29(16-13-26)36-19-21-37(22-20-36)40(48(45)46)32(25(2)3)34(42)43/h5-9,12-17,23,25,32H,4,18-22,24H2,1-3H3,(H,42,43)(H,45,46)/p-1.

What are the key properties of 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline?

6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline has a molecular weight of 672.78 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline is sourced from PubChem (CID 91803019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).