(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H35N5O3 — CID 71754506

IUPAC(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H35N5O3/c1-30-24(19-32-16-21-14-22(18-32)25-8-5-9-28(36)34(25)17-21)15-27(35)29(37)26(30)20-31-10-12-33(13-11-31)23-6-3-2-4-7-23/h2-9,15,21-22,37H,10-14,16-20H2,1H3/t21-,22+/m1/s1
InChIKeyIGBIQAIZMGCIFK-YADHBBJMSA-N
MW501.63 g/mol
LogP2.19
Rot. Bonds5

About (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 71754506) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID71754506
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H35N5O3/c1-30-24(19-32-16-21-14-22(18-32)25-8-5-9-28(36)34(25)17-21)15-27(35)29(37)26(30)20-31-10-12-33(13-11-31)23-6-3-2-4-7-23/h2-9,15,21-22,37H,10-14,16-20H2,1H3/t21-,22+/m1/s1
InChIKeyIGBIQAIZMGCIFK-YADHBBJMSA-N
XLogP2.19
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 71754506) is (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IGBIQAIZMGCIFK-YADHBBJMSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-30-24(19-32-16-21-14-22(18-32)25-8-5-9-28(36)34(25)17-21)15-27(35)29(37)26(30)20-31-10-12-33(13-11-31)23-6-3-2-4-7-23/h2-9,15,21-22,37H,10-14,16-20H2,1H3/t21-,22+/m1/s1.
What are the key properties of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 501.63 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 71754506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).