2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid

C18H18N6O4 — CID 154995417

About 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid

2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid (PubChem CID 154995417) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid
• PubChem CID: 154995417
• Molecular Formula: C18H18N6O4
• Molecular Weight: 382.38 g/mol
• Exact Mass: 382.14
• IUPAC Name: 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid
• SMILES: O=CN(CC(=O)O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C18H18N6O4/c25-11-23(10-16(26)27)15-5-4-13-17(21-15)24(12-6-8-22(13)9-12)18(28)20-14-3-1-2-7-19-14/h1-5,7,11-12H,6,8-10H2,(H,26,27)(H,19,20,28)/t12-/m0/s1
• InChIKey: DMZZFTXKZWZXAQ-LBPRGKRZSA-N
• XLogP: 1.15
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.38
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid?

The IUPAC name of 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid (CID 154995417) is 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid.

What is the SMILES notation for 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid?

The canonical SMILES for 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid is O=CN(CC(=O)O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid?

The InChIKey is DMZZFTXKZWZXAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N6O4/c25-11-23(10-16(26)27)15-5-4-13-17(21-15)24(12-6-8-22(13)9-12)18(28)20-14-3-1-2-7-19-14/h1-5,7,11-12H,6,8-10H2,(H,26,27)(H,19,20,28)/t12-/m0/s1.

What are the key properties of 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid?

2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid has a molecular weight of 382.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[formyl-[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]amino]acetic acid is sourced from PubChem (CID 154995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).