1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile

C20H23N7O — CID 58557159

About 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 58557159) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile
• PubChem CID: 58557159
• Molecular Formula: C20H23N7O
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.20
• IUPAC Name: 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile
• SMILES: N#CC1CCN(C(=O)N2CCC[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)CC1
• InChI: InChI=1S/C20H23N7O/c21-10-14-4-8-25(9-5-14)20(28)26-7-1-2-15(13-26)19-24-12-16-11-23-18-17(27(16)19)3-6-22-18/h3,6,11-12,14-15,22H,1-2,4-5,7-9,13H2/t15-/m1/s1
• InChIKey: PTJGEHYGJYYDPD-OAHLLOKOSA-N
• XLogP: 2.75
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 58557159) is 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)N2CCC[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)CC1.

What is the InChIKey of 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile?

The InChIKey is PTJGEHYGJYYDPD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N7O/c21-10-14-4-8-25(9-5-14)20(28)26-7-1-2-15(13-26)19-24-12-16-11-23-18-17(27(16)19)3-6-22-18/h3,6,11-12,14-15,22H,1-2,4-5,7-9,13H2/t15-/m1/s1.

What are the key properties of 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile?

1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 58557159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).