N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide

C50H61N11O4 — CID 172525034

About N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 172525034) has the molecular formula C50H61N11O4 and a molecular weight of 880.11 g/mol. Its IUPAC name is N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 172525034
• Molecular Formula: C50H61N11O4
• Molecular Weight: 880.11 g/mol
• Exact Mass: 879.49
• IUPAC Name: N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3cccc(C(C)C)n3)CC2)CC1C
• InChI: InChI=1S/C50H61N11O4/c1-8-45(63)54-39-25-34(12-13-41(39)59-21-20-58(28-32(59)4)35-15-18-57(19-16-35)44-11-9-10-38(53-44)31(2)3)52-46-49(65)56(7)29-40(55-46)36-14-17-51-47(37(36)30-62)61-23-22-60-42(48(61)64)24-33-26-50(5,6)27-43(33)60/h8-14,17,24-25,29,31-32,35,62H,1,15-16,18-23,26-28,30H2,2-7H3,(H,52,55)(H,54,63)
• InChIKey: LSKOOXCMTORXSU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 156.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.11
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide (CID 172525034) is N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3cccc(C(C)C)n3)CC2)CC1C.

What is the InChIKey of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is LSKOOXCMTORXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N11O4/c1-8-45(63)54-39-25-34(12-13-41(39)59-21-20-58(28-32(59)4)35-15-18-57(19-16-35)44-11-9-10-38(53-44)31(2)3)52-46-49(65)56(7)29-40(55-46)36-14-17-51-47(37(36)30-62)61-23-22-60-42(48(61)64)24-33-26-50(5,6)27-43(33)60/h8-14,17,24-25,29,31-32,35,62H,1,15-16,18-23,26-28,30H2,2-7H3,(H,52,55)(H,54,63).

What are the key properties of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 880.11 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-[1-(6-propan-2-yl-2-pyridinyl)piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 172525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).