ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine

C26H38N8 — CID 142345747

About ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine

ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine (PubChem CID 142345747) has the molecular formula C26H38N8 and a molecular weight of 462.65 g/mol. Its IUPAC name is ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine.

Molecular Properties

• Compound Name: ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
• PubChem CID: 142345747
• Molecular Formula: C26H38N8
• Molecular Weight: 462.65 g/mol
• Exact Mass: 462.32
• IUPAC Name: ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
• SMILES: CC.CCN1CCN(Cc2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3C(C)C)C4)nc2)CC1
• InChI: InChI=1S/C24H32N8.C2H6/c1-5-31-8-10-32(11-9-31)15-17-6-7-20(25-13-17)27-24-26-14-18-12-19-21(22(18)28-24)23(16(2)3)30(4)29-19;1-2/h6-7,13-14,16H,5,8-12,15H2,1-4H3,(H,25,26,27,28);1-2H3
• InChIKey: LWHHQAXXJCTISC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?

The IUPAC name of ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine (CID 142345747) is ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine.

What is the SMILES notation for ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?

The canonical SMILES for ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine is CC.CCN1CCN(Cc2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3C(C)C)C4)nc2)CC1.

What is the InChIKey of ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?

The InChIKey is LWHHQAXXJCTISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8.C2H6/c1-5-31-8-10-32(11-9-31)15-17-6-7-20(25-13-17)27-24-26-14-18-12-19-21(22(18)28-24)23(16(2)3)30(4)29-19;1-2/h6-7,13-14,16H,5,8-12,15H2,1-4H3,(H,25,26,27,28);1-2H3.

What are the key properties of ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?

ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine has a molecular weight of 462.65 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine is sourced from PubChem (CID 142345747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).