1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid

C36H30Cl2N6O3 — CID 123669355

IUPAC1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1cccnc1N1CCC(C(=O)O)CC1)C1=NC2C=C(Cl)C=C3C2C1c1c(-c2ccccc2)ncn1C3c1ccc(Cl)cc1
InChIInChI=1S/C36H30Cl2N6O3/c37-23-10-8-21(9-11-23)32-25-17-24(38)18-27-28(25)29(33-30(40-19-44(32)33)20-5-2-1-3-6-20)31(41-27)35(45)42-26-7-4-14-39-34(26)43-15-12-22(13-16-43)36(46)47/h1-11,14,17-19,22,27-29,32H,12-13,15-16H2,(H,42,45)(H,46,47)
InChIKeyJFJUGQDJJIFENR-UHFFFAOYSA-N
MW665.58 g/mol
LogP6.73
Rot. Bonds6

About 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 123669355) has the molecular formula C36H30Cl2N6O3 and a molecular weight of 665.58 g/mol. Its IUPAC name is 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID123669355
Molecular FormulaC36H30Cl2N6O3
Molecular Weight665.58 g/mol
Exact Mass664.18
IUPAC Name1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1cccnc1N1CCC(C(=O)O)CC1)C1=NC2C=C(Cl)C=C3C2C1c1c(-c2ccccc2)ncn1C3c1ccc(Cl)cc1
InChIInChI=1S/C36H30Cl2N6O3/c37-23-10-8-21(9-11-23)32-25-17-24(38)18-27-28(25)29(33-30(40-19-44(32)33)20-5-2-1-3-6-20)31(41-27)35(45)42-26-7-4-14-39-34(26)43-15-12-22(13-16-43)36(46)47/h1-11,14,17-19,22,27-29,32H,12-13,15-16H2,(H,42,45)(H,46,47)
InChIKeyJFJUGQDJJIFENR-UHFFFAOYSA-N
XLogP6.73
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.58
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-{3-[6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-yl]-1-oxopropyl}-4-(phenylmethyl)-4-piperidinol
CID 10142159
4-(2-(4-Chlorophenyl)-3-(2-(dipropylamino)-2-oxoethyl)imidazo[1,2-a]pyridin-8-ylamino)-4-oxobutanoic Acid
CID 25140624
2-[8-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
CID 90644973
1-{[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]methyl}-4-cyclopentanecarbonylpiperazine
CID 45970458
US11466034, Example 1
CID 166177882
1-[[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
CID 121309725
US11466034, Example 17
CID 166177893
(7R)-7-(2,3-dichlorophenyl)-3-pyridin-3-yl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51974007
3-[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]-N-(2-methylpropyl)propanamide
CID 83280156
3-[6-(2-Chlorophenyl)-2-(4-chlorophenyl)imidazo[1,2-A]pyridin-3-YL]-N-[2-(morpholin-4-YL)ethyl]propanamide
CID 83289188
N-Benzyl-3-[6-(2-chlorophenyl)-2-(4-chlorophenyl)imidazo[1,2-A]pyridin-3-YL]propanamide
CID 83289190
3-[2-(4-Chlorophenyl)-6-(3-methylphenyl)imidazo[1,2-A]pyridin-3-YL]-N-propylpropanamide
CID 91634594

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid (CID 123669355) is 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1cccnc1N1CCC(C(=O)O)CC1)C1=NC2C=C(Cl)C=C3C2C1c1c(-c2ccccc2)ncn1C3c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JFJUGQDJJIFENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N6O3/c37-23-10-8-21(9-11-23)32-25-17-24(38)18-27-28(25)29(33-30(40-19-44(32)33)20-5-2-1-3-6-20)31(41-27)35(45)42-26-7-4-14-39-34(26)43-15-12-22(13-16-43)36(46)47/h1-11,14,17-19,22,27-29,32H,12-13,15-16H2,(H,42,45)(H,46,47).
What are the key properties of 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 665.58 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[10-chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123669355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).