2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid

C21H19N5O3 — CID 70767572

About 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70767572) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
• PubChem CID: 70767572
• Molecular Formula: C21H19N5O3
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.15
• IUPAC Name: 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2ccnc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2)c1
• InChI: InChI=1S/C21H19N5O3/c27-19-3-1-2-18-15-8-13(11-26(18)19)10-25(12-15)21-23-7-5-16(24-21)17-9-14(20(28)29)4-6-22-17/h1-7,9,13,15H,8,10-12H2,(H,28,29)/t13-,15-/m0/s1
• InChIKey: YHYUONGMSYADDF-ZFWWWQNUSA-N
• XLogP: 2.02
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70767572) is 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2)c1.

What is the InChIKey of 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?

The InChIKey is YHYUONGMSYADDF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-19-3-1-2-18-15-8-13(11-26(18)19)10-25(12-15)21-23-7-5-16(24-21)17-9-14(20(28)29)4-6-22-17/h1-7,9,13,15H,8,10-12H2,(H,28,29)/t13-,15-/m0/s1.

What are the key properties of 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?

2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70767572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).