(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C22H23N5O2S — CID 175645768

About (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175645768) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• PubChem CID: 175645768
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• SMILES: O=C(NCc1cccs1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cncnc2)C1
• InChI: InChI=1S/C22H23N5O2S/c28-21(25-9-18-2-1-5-30-18)19-3-4-20-17-6-15(12-27(20)22(19)29)10-26(13-17)11-16-7-23-14-24-8-16/h1-5,7-8,14-15,17H,6,9-13H2,(H,25,28)/t15-,17+/m0/s1
• InChIKey: QHBHAWSOHVSTNU-DOTOQJQBSA-N
• XLogP: 2.25
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The IUPAC name of (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175645768) is (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

What is the SMILES notation for (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The canonical SMILES for (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCc1cccs1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cncnc2)C1.

What is the InChIKey of (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The InChIKey is QHBHAWSOHVSTNU-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-21(25-9-18-2-1-5-30-18)19-3-4-20-17-6-15(12-27(20)22(19)29)10-26(13-17)11-16-7-23-14-24-8-16/h1-5,7-8,14-15,17H,6,9-13H2,(H,25,28)/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175645768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).