10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C37H45N9O4 — CID 164749509

About 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749509) has the molecular formula C37H45N9O4 and a molecular weight of 679.83 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

• Compound Name: 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
• PubChem CID: 164749509
• Molecular Formula: C37H45N9O4
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.36
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
• SMILES: COCC(C)N1CCN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1
• InChI: InChI=1S/C37H45N9O4/c1-23-18-43(24(2)21-50-6)11-12-44(23)27-7-8-33(39-17-27)41-30-13-26(19-42(5)35(30)48)28-9-10-38-34(29(28)20-47)46-36(49)31-14-25-15-37(3,4)16-32(25)45(31)22-40-46/h7-10,13-14,17,19,22-24,47H,11-12,15-16,18,20-21H2,1-6H3,(H,39,41)/t23-,24?/m0/s1
• InChIKey: VYKLVFVSLDTZPY-UXMRNZNESA-N
• XLogP: 3.55
• TPSA: 135.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

The IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749509) is 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

The canonical SMILES for 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is COCC(C)N1CCN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

The InChIKey is VYKLVFVSLDTZPY-UXMRNZNESA-N. The full InChI is InChI=1S/C37H45N9O4/c1-23-18-43(24(2)21-50-6)11-12-44(23)27-7-8-33(39-17-27)41-30-13-26(19-42(5)35(30)48)28-9-10-38-34(29(28)20-47)46-36(49)31-14-25-15-37(3,4)16-32(25)45(31)22-40-46/h7-10,13-14,17,19,22-24,47H,11-12,15-16,18,20-21H2,1-6H3,(H,39,41)/t23-,24?/m0/s1.

What are the key properties of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 679.83 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).