3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid

C38H29N5O4 — CID 146567334

About 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid

3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid (PubChem CID 146567334) has the molecular formula C38H29N5O4 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid
• PubChem CID: 146567334
• Molecular Formula: C38H29N5O4
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.22
• IUPAC Name: 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid
• SMILES: O=C(O)C(Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H29N5O4/c44-35-30-20-22-39-24-32(30)41-37(47)43(35)33-19-18-25(29-17-10-21-40-34(29)33)23-31(36(45)46)42-38(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-22,24,31,42H,23H2,(H,41,47)(H,45,46)
• InChIKey: RLORCFOCCMARCW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid?

The IUPAC name of 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid (CID 146567334) is 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid.

What is the SMILES notation for 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid?

The canonical SMILES for 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid is O=C(O)C(Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid?

The InChIKey is RLORCFOCCMARCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5O4/c44-35-30-20-22-39-24-32(30)41-37(47)43(35)33-19-18-25(29-17-10-21-40-34(29)33)23-31(36(45)46)42-38(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-22,24,31,42H,23H2,(H,41,47)(H,45,46).

What are the key properties of 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid?

3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid has a molecular weight of 619.68 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 146567334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).