5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H19N5O3 — CID 87052568

IUPAC5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2ccncc2)CC4)cc1
InChIInChI=1S/C22H19N5O3/c1-30-16-4-2-14(3-5-16)19-12-20-24-18-8-11-26(13-17(18)22(29)27(20)25-19)21(28)15-6-9-23-10-7-15/h2-7,9-10,12,25H,8,11,13H2,1H3
InChIKeyUDHGKEIHESTOGO-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.29
Rot. Bonds3

About 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052568) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052568
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2ccncc2)CC4)cc1
InChIInChI=1S/C22H19N5O3/c1-30-16-4-2-14(3-5-16)19-12-20-24-18-8-11-26(13-17(18)22(29)27(20)25-19)21(28)15-6-9-23-10-7-15/h2-7,9-10,12,25H,8,11,13H2,1H3
InChIKeyUDHGKEIHESTOGO-UHFFFAOYSA-N
XLogP2.29
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 134307820
N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 5390727
N-{2-[2-(4-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide
CID 9643723
(E)-N'-[3-(4-Methoxyphenyl)propenoyl]isonicotinohydrazide
CID 25032868
3-Methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557494
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307447
N-[(3-methoxyphenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 135982291
N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 5331161
5-(4-Methoxybenzylidene)-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVd)
CID 126963299
6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 663246
2-(4-Methoxyphenyl)-3-(3-pyridinyl)-4-quinazolinone
CID 829454
N-[2-cyclopropyl-3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]pyridine-3-carboxamide
CID 1456557

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052568) is 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2ccncc2)CC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is UDHGKEIHESTOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-30-16-4-2-14(3-5-16)19-12-20-24-18-8-11-26(13-17(18)22(29)27(20)25-19)21(28)15-6-9-23-10-7-15/h2-7,9-10,12,25H,8,11,13H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 401.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).