N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

C₂₉H₄₀N₁₀O — CID 50991654

About N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (PubChem CID 50991654) has the molecular formula C₂₉H₄₀N₁₀O and a molecular weight of 544.71 g/mol. Its IUPAC name is N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.

Molecular Properties

• Compound Name: N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
• PubChem CID: 50991654
• Molecular Formula: C₂₉H₄₀N₁₀O
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.34
• IUPAC Name: N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
• SMILES: CCn1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)cc1CN1CCN(C)CC1
• InChI: InChI=1S/C29H40N10O/c1-5-37-23(29(40)39(19-7-8-19)20-9-10-20)16-22-26-25(30-18-35(26)4)27(32-28(22)37)31-24-15-21(38(6-2)33-24)17-36-13-11-34(3)12-14-36/h15-16,18-20H,5-14,17H2,1-4H3,(H,31,32,33)
• InChIKey: XYVPPSGGKOZIAW-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 92.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?

The IUPAC name of N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (CID 50991654) is N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.

What is the SMILES notation for N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?

The canonical SMILES for N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is CCn1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)cc1CN1CCN(C)CC1.

What is the InChIKey of N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?

The InChIKey is XYVPPSGGKOZIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O/c1-5-37-23(29(40)39(19-7-8-19)20-9-10-20)16-22-26-25(30-18-35(26)4)27(32-28(22)37)31-24-15-21(38(6-2)33-24)17-36-13-11-34(3)12-14-36/h15-16,18-20H,5-14,17H2,1-4H3,(H,31,32,33).

What are the key properties of N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?

N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide has a molecular weight of 544.71 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dicyclopropyl-10-ethyl-7-[[1-ethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-3-yl]amino]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is sourced from PubChem (CID 50991654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50991654 — identifiers, structure, computed properties (public domain)

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