(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

C32H34N6O5S — CID 92907209

About (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 92907209) has the molecular formula C32H34N6O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 92907209
• Molecular Formula: C32H34N6O5S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.23
• IUPAC Name: (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
• SMILES: CC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)C(=O)NCc1cccnc1
• InChI: InChI=1S/C32H34N6O5S/c1-2-28(30(40)34-20-22-7-6-11-33-19-22)44-32-35-25-18-27-26(42-21-43-27)17-24(25)31(41)38(32)12-10-29(39)37-15-13-36(14-16-37)23-8-4-3-5-9-23/h3-9,11,17-19,28H,2,10,12-16,20-21H2,1H3,(H,34,40)/t28-/m0/s1
• InChIKey: GBXGQWFXELDYJA-NDEPHWFRSA-N
• XLogP: 3.45
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (CID 92907209) is (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is CC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)C(=O)NCc1cccnc1.

What is the InChIKey of (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is GBXGQWFXELDYJA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N6O5S/c1-2-28(30(40)34-20-22-7-6-11-33-19-22)44-32-35-25-18-27-26(42-21-43-27)17-24(25)31(41)38(32)12-10-29(39)37-15-13-36(14-16-37)23-8-4-3-5-9-23/h3-9,11,17-19,28H,2,10,12-16,20-21H2,1H3,(H,34,40)/t28-/m0/s1.

What are the key properties of (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?

(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 614.73 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 92907209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).