(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

C27H25N3O8 — CID 136678713

About (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (PubChem CID 136678713) has the molecular formula C27H25N3O8 and a molecular weight of 519.51 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• PubChem CID: 136678713
• Molecular Formula: C27H25N3O8
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.16
• IUPAC Name: (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• SMILES: COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc2c1OCO2
• InChI: InChI=1S/C27H25N3O8/c1-36-20-11-16(12-21-25(20)38-14-37-21)17(24-26(34)29-22-4-2-3-9-30(22)27(24)35)13-23(33)28-8-7-15-5-6-18(31)19(32)10-15/h2-6,9-12,17,31-32,34H,7-8,13-14H2,1H3,(H,28,33)/t17-/m0/s1
• InChIKey: NTORLFLOVJGSGI-KRWDZBQOSA-N
• XLogP: 2.43
• TPSA: 151.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The IUPAC name of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (CID 136678713) is (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

What is the SMILES notation for (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The canonical SMILES for (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc2c1OCO2.

What is the InChIKey of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The InChIKey is NTORLFLOVJGSGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N3O8/c1-36-20-11-16(12-21-25(20)38-14-37-21)17(24-26(34)29-22-4-2-3-9-30(22)27(24)35)13-23(33)28-8-7-15-5-6-18(31)19(32)10-15/h2-6,9-12,17,31-32,34H,7-8,13-14H2,1H3,(H,28,33)/t17-/m0/s1.

What are the key properties of (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

(3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 519.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 136678713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).