5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid

C23H21N5O4 — CID 175408073

IUPAC5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc2c3c([nH]n12)CCCN(C(=O)O)C3
InChIInChI=1S/C23H21N5O4/c24-21(29)20-19(14-8-10-16(11-9-14)32-15-5-2-1-3-6-15)25-22-17-13-27(23(30)31)12-4-7-18(17)26-28(20)22/h1-3,5-6,8-11,26H,4,7,12-13H2,(H2,24,29)(H,30,31)
InChIKeyHAIGBFVIYOCMDG-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.65
Rot. Bonds4

About 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid

5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid (PubChem CID 175408073) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid
PubChem CID175408073
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc2c3c([nH]n12)CCCN(C(=O)O)C3
InChIInChI=1S/C23H21N5O4/c24-21(29)20-19(14-8-10-16(11-9-14)32-15-5-2-1-3-6-15)25-22-17-13-27(23(30)31)12-4-7-18(17)26-28(20)22/h1-3,5-6,8-11,26H,4,7,12-13H2,(H2,24,29)(H,30,31)
InChIKeyHAIGBFVIYOCMDG-UHFFFAOYSA-N
XLogP3.65
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[3-carbamoyl-2-(4-phenoxyphenyl)-5H-imidazo[1,2-b]pyrazol-7-yl]azetidine-1-carboxylate
CID 166949378
2-(4-phenoxyphenyl)-7-(1-prop-2-ynoylpyrrolidin-3-yl)-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164628847
7-[1-(2-methylbut-3-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949214
2-[4-(4-methylphenoxy)phenyl]-7-piperidin-4-yl-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949371
2-[4-(4-fluorophenoxy)phenyl]-7-piperidin-4-yl-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949288
tert-butyl 4-[3-carbamoyl-2-[4-(4-methylphenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
CID 166949274
8-(1-cyanopiperidin-4-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167614384
2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949394
7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164626111
tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
CID 166949249
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylazetidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167595271
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylpiperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167579451

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid?
The IUPAC name of 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid (CID 175408073) is 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid?
The canonical SMILES for 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc2c3c([nH]n12)CCCN(C(=O)O)C3.
What is the InChIKey of 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid?
The InChIKey is HAIGBFVIYOCMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c24-21(29)20-19(14-8-10-16(11-9-14)32-15-5-2-1-3-6-15)25-22-17-13-27(23(30)31)12-4-7-18(17)26-28(20)22/h1-3,5-6,8-11,26H,4,7,12-13H2,(H2,24,29)(H,30,31).
What are the key properties of 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid?
5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-4-(4-phenoxyphenyl)-3,6,7,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-12-carboxylic acid is sourced from PubChem (CID 175408073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).