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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide

C61H69N13O7 — CID 172524894

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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 172524894) has the molecular formula C61H69N13O7 and a molecular weight of 1096.31 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 172524894
• Molecular Formula: C61H69N13O7
• Molecular Weight: 1096.31 g/mol
• Exact Mass: 1095.54
• 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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(c3ccc4c(c3)C(=O)N(c3ccc(N5CCOC[C@@H]5C)nc3)C4=O)[C@H](C)C2)C[C@@H]1C
• InChI: InChI=1S/C61H69N13O7/c1-8-54(76)65-48-27-40(64-55-60(80)67(7)33-49(66-55)44-15-17-62-56(47(44)34-75)73-22-21-72-51(59(73)79)26-39-29-61(5,6)30-52(39)72)9-13-50(48)70-20-19-68(32-37(70)3)41-16-18-69(36(2)25-41)42-10-12-45-46(28-42)58(78)74(57(45)77)43-11-14-53(63-31-43)71-23-24-81-35-38(71)4/h8-15,17,26-28,31,33,36-38,41,75H,1,16,18-25,29-30,32,34-35H2,2-7H3,(H,64,66)(H,65,76)/t36-,37+,38+,41?/m1/s1
• InChIKey: ONCMIXSFNZHANB-RIPQSGCSSA-N
• XLogP: 6.78
• TPSA: 206.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.31
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide (CID 172524894) 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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(c3ccc4c(c3)C(=O)N(c3ccc(N5CCOC[C@@H]5C)nc3)C4=O)[C@H](C)C2)C[C@@H]1C.

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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is ONCMIXSFNZHANB-RIPQSGCSSA-N. The full InChI is InChI=1S/C61H69N13O7/c1-8-54(76)65-48-27-40(64-55-60(80)67(7)33-49(66-55)44-15-17-62-56(47(44)34-75)73-22-21-72-51(59(73)79)26-39-29-61(5,6)30-52(39)72)9-13-50(48)70-20-19-68(32-37(70)3)41-16-18-69(36(2)25-41)42-10-12-45-46(28-42)58(78)74(57(45)77)43-11-14-53(63-31-43)71-23-24-81-35-38(71)4/h8-15,17,26-28,31,33,36-38,41,75H,1,16,18-25,29-30,32,34-35H2,2-7H3,(H,64,66)(H,65,76)/t36-,37+,38+,41?/m1/s1.

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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1096.31 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 17 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[2-[6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 172524894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).