8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

C24H25ClN4O4 — CID 167052451

IUPAC8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2OCC(C)OC)[nH]c2c1C(=O)NC1CC21
InChIInChI=1S/C24H25ClN4O4/c1-12(31-2)11-33-18-10-26-8-7-13(18)21-22(27-16-6-4-5-15(25)23(16)32-3)19-20(29-21)14-9-17(14)28-24(19)30/h4-8,10,12,14,17,27,29H,9,11H2,1-3H3,(H,28,30)
InChIKeyUYAHIEDSYRIGRL-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.50
Rot. Bonds8

About 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (PubChem CID 167052451) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.

Molecular Properties

Compound Name8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
PubChem CID167052451
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2OCC(C)OC)[nH]c2c1C(=O)NC1CC21
InChIInChI=1S/C24H25ClN4O4/c1-12(31-2)11-33-18-10-26-8-7-13(18)21-22(27-16-6-4-5-15(25)23(16)32-3)19-20(29-21)14-9-17(14)28-24(19)30/h4-8,10,12,14,17,27,29H,9,11H2,1-3H3,(H,28,30)
InChIKeyUYAHIEDSYRIGRL-UHFFFAOYSA-N
XLogP4.50
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one with MolForge

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Related Compounds

3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280019
(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 163280230
9-[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 163280120
(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171399163
(7R)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870279
(6R,7S)-3-(3-chloro-2-methoxyanilino)-6,7-dimethyl-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 167052566
(2R,5S)-10-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-9-(3-fluoro-2-methoxyanilino)-6,11-diazatricyclo[6.3.0.02,5]undeca-1(8),9-dien-7-one
CID 167052462
(7R)-3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870221
(2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398952
3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 166781662
20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one
CID 163292476
(7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280222

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The IUPAC name of 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (CID 167052451) is 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.
What is the SMILES notation for 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The canonical SMILES for 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC(C)OC)[nH]c2c1C(=O)NC1CC21.
What is the InChIKey of 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The InChIKey is UYAHIEDSYRIGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-12(31-2)11-33-18-10-26-8-7-13(18)21-22(27-16-6-4-5-15(25)23(16)32-3)19-20(29-21)14-9-17(14)28-24(19)30/h4-8,10,12,14,17,27,29H,9,11H2,1-3H3,(H,28,30).
What are the key properties of 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one has a molecular weight of 468.94 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is sourced from PubChem (CID 167052451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).