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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide

C45H55N9O4S2 — CID 164756319

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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 164756319) has the molecular formula C45H55N9O4S2 and a molecular weight of 850.13 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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 164756319
• Molecular Formula: C45H55N9O4S2
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.38
• 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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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(C2CCC3(CC2)SCCS3)CC1C
• InChI: InChI=1S/C45H55N9O4S2/c1-6-39(56)48-34-22-30(7-8-36(34)52-16-15-51(25-28(52)2)31-9-12-45(13-10-31)59-19-20-60-45)47-40-43(58)50(5)26-35(49-40)32-11-14-46-41(33(32)27-55)54-18-17-53-37(42(54)57)21-29-23-44(3,4)24-38(29)53/h6-8,11,14,21-22,26,28,31,55H,1,9-10,12-13,15-20,23-25,27H2,2-5H3,(H,47,49)(H,48,56)
• InChIKey: PSVUYOCWIKOBTP-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 140.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	6.42
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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (CID 164756319) 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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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(C2CCC3(CC2)SCCS3)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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is PSVUYOCWIKOBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N9O4S2/c1-6-39(56)48-34-22-30(7-8-36(34)52-16-15-51(25-28(52)2)31-9-12-45(13-10-31)59-19-20-60-45)47-40-43(58)50(5)26-35(49-40)32-11-14-46-41(33(32)27-55)54-18-17-53-37(42(54)57)21-29-23-44(3,4)24-38(29)53/h6-8,11,14,21-22,26,28,31,55H,1,9-10,12-13,15-20,23-25,27H2,2-5H3,(H,47,49)(H,48,56).

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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 850.13 g/mol, XLogP of 6.42, 9 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-[4-(1,4-dithiaspiro[4.5]decan-8-yl)-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 164756319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).