10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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

C36H43N9O4 — CID 164749355

IUPAC10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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
SMILESCOCCN1CCN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1
InChIInChI=1S/C36H43N9O4/c1-23-19-42(12-13-49-5)10-11-43(23)26-6-7-32(38-18-26)40-29-14-25(20-41(4)34(29)47)27-8-9-37-33(28(27)21-46)45-35(48)30-15-24-16-36(2,3)17-31(24)44(30)22-39-45/h6-9,14-15,18,20,22-23,46H,10-13,16-17,19,21H2,1-5H3,(H,38,40)/t23-/m0/s1
InChIKeyWDFBNLSLBRQUFV-QHCPKHFHSA-N
MW665.80 g/mol
LogP3.16
Rot. Bonds9

About 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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-(2-methoxyethyl)-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 164749355) has the molecular formula C36H43N9O4 and a molecular weight of 665.80 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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 Name10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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 CID164749355
Molecular FormulaC36H43N9O4
Molecular Weight665.80 g/mol
Exact Mass665.34
IUPAC Name10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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
SMILESCOCCN1CCN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1
InChIInChI=1S/C36H43N9O4/c1-23-19-42(12-13-49-5)10-11-43(23)26-6-7-32(38-18-26)40-29-14-25(20-41(4)34(29)47)27-8-9-37-33(28(27)21-46)45-35(48)30-15-24-16-36(2,3)17-31(24)44(30)22-39-45/h6-9,14-15,18,20,22-23,46H,10-13,16-17,19,21H2,1-5H3,(H,38,40)/t23-/m0/s1
InChIKeyWDFBNLSLBRQUFV-QHCPKHFHSA-N
XLogP3.16
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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-(2-methoxyethyl)-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 164749355) is 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 COCCN1CCN(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-(2-methoxyethyl)-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 WDFBNLSLBRQUFV-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H43N9O4/c1-23-19-42(12-13-49-5)10-11-43(23)26-6-7-32(38-18-26)40-29-14-25(20-41(4)34(29)47)27-8-9-37-33(28(27)21-46)45-35(48)30-15-24-16-36(2,3)17-31(24)44(30)22-39-45/h6-9,14-15,18,20,22-23,46H,10-13,16-17,19,21H2,1-5H3,(H,38,40)/t23-/m0/s1.
What are the key properties of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-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-(2-methoxyethyl)-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 665.80 g/mol, XLogP of 3.16, 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-(2-methoxyethyl)-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 164749355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).