10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C28H32N8O2 — CID 170451087

About 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 170451087) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

• Compound Name: 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• PubChem CID: 170451087
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• SMILES: CCOc1cc(-c2ccc(N3C[C@@H](C)N(Cc4ccc(OC)nc4)[C@@H](C)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C28H32N8O2/c1-5-38-22-10-23(27-24-13-31-32-28(24)33-36(27)17-22)21-7-8-25(29-12-21)34-14-18(2)35(19(3)15-34)16-20-6-9-26(37-4)30-11-20/h6-13,17-19H,5,14-16H2,1-4H3,(H,32,33)/t18-,19+
• InChIKey: MZOWWRZUQGJSOO-KDURUIRLSA-N
• XLogP: 4.17
• TPSA: 96.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The IUPAC name of 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 170451087) is 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

What is the SMILES notation for 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The canonical SMILES for 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is CCOc1cc(-c2ccc(N3C[C@@H](C)N(Cc4ccc(OC)nc4)[C@@H](C)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The InChIKey is MZOWWRZUQGJSOO-KDURUIRLSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-5-38-22-10-23(27-24-13-31-32-28(24)33-36(27)17-22)21-7-8-25(29-12-21)34-14-18(2)35(19(3)15-34)16-20-6-9-26(37-4)30-11-20/h6-13,17-19H,5,14-16H2,1-4H3,(H,32,33)/t18-,19+.

What are the key properties of 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 512.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 170451087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).