3-[[2-chloro-4-[(4-cyclopropyl-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

C27H26ClN5O4 — CID 163217359

IUPAC3-[[2-chloro-4-[(4-cyclopropyl-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(C6CC6)ccn5)cc4Cl)c23)NC1=O
InChIInChI=1S/C27H26ClN5O4/c1-27(13-36-2)26(35)32-20-12-31-25-22(23(20)33-27)18(11-30-25)24(34)17-6-5-16(10-19(17)28)37-21-9-15(7-8-29-21)14-3-4-14/h5-12,14,24,33-34H,3-4,13H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyCOYORFISURYUGL-UHFFFAOYSA-N
MW519.99 g/mol
LogP5.13
Rot. Bonds7

About 3-[[2-chloro-4-[(4-cyclopropyl-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-cyclopropyl-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 163217359) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(4-cyclopropyl-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-cyclopropyl-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 CID163217359
Molecular FormulaC27H26ClN5O4
Molecular Weight519.99 g/mol
Exact Mass519.17
IUPAC Name3-[[2-chloro-4-[(4-cyclopropyl-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(C6CC6)ccn5)cc4Cl)c23)NC1=O
InChIInChI=1S/C27H26ClN5O4/c1-27(13-36-2)26(35)32-20-12-31-25-22(23(20)33-27)18(11-30-25)24(34)17-6-5-16(10-19(17)28)37-21-9-15(7-8-29-21)14-3-4-14/h5-12,14,24,33-34H,3-4,13H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyCOYORFISURYUGL-UHFFFAOYSA-N
XLogP5.13
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-chloro-4-[(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 163217359) is 3-[[2-chloro-4-[(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C6CC6)ccn5)cc4Cl)c23)NC1=O.
What is the InChIKey of 3-[[2-chloro-4-[(4-cyclopropyl-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 COYORFISURYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-27(13-36-2)26(35)32-20-12-31-25-22(23(20)33-27)18(11-30-25)24(34)17-6-5-16(10-19(17)28)37-21-9-15(7-8-29-21)14-3-4-14/h5-12,14,24,33-34H,3-4,13H2,1-2H3,(H,30,31)(H,32,35).
What are the key properties of 3-[[2-chloro-4-[(4-cyclopropyl-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-cyclopropyl-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 519.99 g/mol, XLogP of 5.13, 7 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-cyclopropyl-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 163217359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).