10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C34H40N8O3 — CID 155170587

IUPAC10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCNC[C@@H]2C)cn1
InChIInChI=1S/C34H40N8O3/c1-21-17-35-9-10-40(21)24-5-6-30(37-19-24)39-27-13-23(18-38-32(27)45-4)25-7-8-36-31(26(25)20-43)42-12-11-41-28(33(42)44)14-22-15-34(2,3)16-29(22)41/h5-8,13-14,18-19,21,35,43H,9-12,15-17,20H2,1-4H3,(H,37,39)/t21-/m0/s1
InChIKeyHGLYSXOMCPGZQV-NRFANRHFSA-N
MW608.75 g/mol
LogP4.17
Rot. Bonds7

About 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 155170587) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID155170587
Molecular FormulaC34H40N8O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Name10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCNC[C@@H]2C)cn1
InChIInChI=1S/C34H40N8O3/c1-21-17-35-9-10-40(21)24-5-6-30(37-19-24)39-27-13-23(18-38-32(27)45-4)25-7-8-36-31(26(25)20-43)42-12-11-41-28(33(42)44)14-22-15-34(2,3)16-29(22)41/h5-8,13-14,18-19,21,35,43H,9-12,15-17,20H2,1-4H3,(H,37,39)/t21-/m0/s1
InChIKeyHGLYSXOMCPGZQV-NRFANRHFSA-N
XLogP4.17
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 155170587) is 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCNC[C@@H]2C)cn1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is HGLYSXOMCPGZQV-NRFANRHFSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-21-17-35-9-10-40(21)24-5-6-30(37-19-24)39-27-13-23(18-38-32(27)45-4)25-7-8-36-31(26(25)20-43)42-12-11-41-28(33(42)44)14-22-15-34(2,3)16-29(22)41/h5-8,13-14,18-19,21,35,43H,9-12,15-17,20H2,1-4H3,(H,37,39)/t21-/m0/s1.
What are the key properties of 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 608.75 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[6-methoxy-5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 155170587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).