4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one

C25H31N6O3P — CID 171624205

IUPAC4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one
SMILESCn1ccc(Nc2ncc3c(n2)N(c2cccc(P(C)(C)=O)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1=O
InChIInChI=1S/C25H31N6O3P/c1-24(2)13-18-25(3,15-34-24)17-14-26-23(27-16-10-11-30(4)21(32)12-16)29-22(17)31(18)19-8-7-9-20(28-19)35(5,6)33/h7-12,14,18H,13,15H2,1-6H3,(H,26,27,29)/t18-,25-/m1/s1
InChIKeyCIJAKZXLPJAOMX-IQGLISFBSA-N
MW494.54 g/mol
LogP3.54
Rot. Bonds4

About 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one

4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one (PubChem CID 171624205) has the molecular formula C25H31N6O3P and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one
PubChem CID171624205
Molecular FormulaC25H31N6O3P
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one
SMILESCn1ccc(Nc2ncc3c(n2)N(c2cccc(P(C)(C)=O)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1=O
InChIInChI=1S/C25H31N6O3P/c1-24(2)13-18-25(3,15-34-24)17-14-26-23(27-16-10-11-30(4)21(32)12-16)29-22(17)31(18)19-8-7-9-20(28-19)35(5,6)33/h7-12,14,18H,13,15H2,1-6H3,(H,26,27,29)/t18-,25-/m1/s1
InChIKeyCIJAKZXLPJAOMX-IQGLISFBSA-N
XLogP3.54
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one with MolForge

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Related Compounds

(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[(1-methyl-2-oxo-4-pyridinyl)amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624613
(4S)-4-methyl-3-[6-[(1R,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 174337269
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624855
5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one
CID 171624168
(4R)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624084
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174334360
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 174336446
(1R,9R)-1,11,11-trimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624342
2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
CID 174331258
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624854
1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one
CID 174332002
2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
CID 171624180

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one?
The IUPAC name of 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one (CID 171624205) is 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one is Cn1ccc(Nc2ncc3c(n2)N(c2cccc(P(C)(C)=O)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1=O.
What is the InChIKey of 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one?
The InChIKey is CIJAKZXLPJAOMX-IQGLISFBSA-N. The full InChI is InChI=1S/C25H31N6O3P/c1-24(2)13-18-25(3,15-34-24)17-14-26-23(27-16-10-11-30(4)21(32)12-16)29-22(17)31(18)19-8-7-9-20(28-19)35(5,6)33/h7-12,14,18H,13,15H2,1-6H3,(H,26,27,29)/t18-,25-/m1/s1.
What are the key properties of 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one?
4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one has a molecular weight of 494.54 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one is sourced from PubChem (CID 171624205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).