3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C25H24ClN5O4 — CID 163217332

IUPAC3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCC1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5cc(C)ccn5)cc4Cl)c23)NC1=O
InChIInChI=1S/C25H24ClN5O4/c1-13-6-7-27-19(8-13)35-14-4-5-15(17(26)9-14)22(32)16-10-28-23-20(16)21-18(11-29-23)30-24(33)25(2,31-21)12-34-3/h4-11,22,31-32H,12H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyFODVKPZUTWVFIT-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.56
Rot. Bonds6

About 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217332) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID163217332
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCC1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5cc(C)ccn5)cc4Cl)c23)NC1=O
InChIInChI=1S/C25H24ClN5O4/c1-13-6-7-27-19(8-13)35-14-4-5-15(17(26)9-14)22(32)16-10-28-23-20(16)21-18(11-29-23)30-24(33)25(2,31-21)12-34-3/h4-11,22,31-32H,12H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyFODVKPZUTWVFIT-UHFFFAOYSA-N
XLogP4.56
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217332) is 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCC1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5cc(C)ccn5)cc4Cl)c23)NC1=O.
What is the InChIKey of 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is FODVKPZUTWVFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-13-6-7-27-19(8-13)35-14-4-5-15(17(26)9-14)22(32)16-10-28-23-20(16)21-18(11-29-23)30-24(33)25(2,31-21)12-34-3/h4-11,22,31-32H,12H2,1-3H3,(H,28,29)(H,30,33).
What are the key properties of 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 493.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).