formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172909935) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	172909935
Molecular Formula	C25H32N4O5
Molecular Weight	468.55 g/mol
Exact Mass	468.24
IUPAC Name	formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	O=C(Cn1ccccc1=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2.O=CO
InChI	InChI=1S/C24H30N4O3.CH2O2/c29-22-6-2-5-11-26(22)17-23(30)27-13-18-12-20(16-27)21-8-7-19(24(31)28(21)14-18)15-25-9-3-1-4-10-25;2-1-3/h2,5-8,11,18,20H,1,3-4,9-10,12-17H2;1H,(H,2,3)/t18-,20+;/m0./s1
InChIKey	PBZBASFFEPBEBB-VKLKMBQZSA-N
XLogP	1.34
TPSA	104.85 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172909935) is formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(Cn1ccccc1=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2.O=CO.

What is the InChIKey of formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is PBZBASFFEPBEBB-VKLKMBQZSA-N. The full InChI is InChI=1S/C24H30N4O3.CH2O2/c29-22-6-2-5-11-26(22)17-23(30)27-13-18-12-20(16-27)21-8-7-19(24(31)28(21)14-18)15-25-9-3-1-4-10-25;2-1-3/h2,5-8,11,18,20H,1,3-4,9-10,12-17H2;1H,(H,2,3)/t18-,20+;/m0./s1.

What are the key properties of formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 468.55 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172909935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).