10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C35H38N8O4 — CID 164749550

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCN1CCN(C(=O)c2ccc(Nc3cc(-c4ccnc(-n5ccn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C35H38N8O4/c1-35(2)17-23-16-28-34(47)43(14-13-42(28)29(23)18-35)31-26(21-44)25(7-8-36-31)24-15-27(33(46)40(4)20-24)38-30-6-5-22(19-37-30)32(45)41-11-9-39(3)10-12-41/h5-8,13-16,19-20,44H,9-12,17-18,21H2,1-4H3,(H,37,38)
InChIKeyUUSMIKADSAARBT-UHFFFAOYSA-N
MW634.74 g/mol
LogP2.99
Rot. Bonds6

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749550) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749550
Molecular FormulaC35H38N8O4
Molecular Weight634.74 g/mol
Exact Mass634.30
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCN1CCN(C(=O)c2ccc(Nc3cc(-c4ccnc(-n5ccn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C35H38N8O4/c1-35(2)17-23-16-28-34(47)43(14-13-42(28)29(23)18-35)31-26(21-44)25(7-8-36-31)24-15-27(33(46)40(4)20-24)38-30-6-5-22(19-37-30)32(45)41-11-9-39(3)10-12-41/h5-8,13-16,19-20,44H,9-12,17-18,21H2,1-4H3,(H,37,38)
InChIKeyUUSMIKADSAARBT-UHFFFAOYSA-N
XLogP2.99
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[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-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749550) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is CN1CCN(C(=O)c2ccc(Nc3cc(-c4ccnc(-n5ccn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is UUSMIKADSAARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-35(2)17-23-16-28-34(47)43(14-13-42(28)29(23)18-35)31-26(21-44)25(7-8-36-31)24-15-27(33(46)40(4)20-24)38-30-6-5-22(19-37-30)32(45)41-11-9-39(3)10-12-41/h5-8,13-16,19-20,44H,9-12,17-18,21H2,1-4H3,(H,37,38).
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 634.74 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).