N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide

C40H52N10O3 — CID 168752545

About N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide

N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide (PubChem CID 168752545) has the molecular formula C40H52N10O3 and a molecular weight of 720.92 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
• PubChem CID: 168752545
• Molecular Formula: C40H52N10O3
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.42
• IUPAC Name: N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
• SMILES: CC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3ccc(N4CCC(=O)NC4=O)cn3)CC2)CC1
• InChI: InChI=1S/C40H52N10O3/c1-26(38(52)46(4)29-6-5-28-21-33(42-32(28)22-29)37-31-9-13-40(2,3)23-34(31)44-45-37)48-19-17-47(18-20-48)25-27-10-14-49(15-11-27)35-8-7-30(24-41-35)50-16-12-36(51)43-39(50)53/h5-8,21-22,24,26-27,42H,9-20,23,25H2,1-4H3,(H,44,45)(H,43,51,53)
• InChIKey: XDYSUQMGFGOKJW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 136.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?

The IUPAC name of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide (CID 168752545) is N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide.

What is the SMILES notation for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?

The canonical SMILES for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide is CC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3ccc(N4CCC(=O)NC4=O)cn3)CC2)CC1.

What is the InChIKey of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?

The InChIKey is XDYSUQMGFGOKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N10O3/c1-26(38(52)46(4)29-6-5-28-21-33(42-32(28)22-29)37-31-9-13-40(2,3)23-34(31)44-45-37)48-19-17-47(18-20-48)25-27-10-14-49(15-11-27)35-8-7-30(24-41-35)50-16-12-36(51)43-39(50)53/h5-8,21-22,24,26-27,42H,9-20,23,25H2,1-4H3,(H,44,45)(H,43,51,53).

What are the key properties of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?

N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide has a molecular weight of 720.92 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 168752545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).