4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C24H25ClN6O4 — CID 145083668

IUPAC4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2ccnc(OCC(O)CO)c2)ccn1
InChIInChI=1S/C24H25ClN6O4/c1-14-8-15(2-5-26-14)22-19(25)10-20-23(29-22)31(17-4-7-30(20)11-17)24(34)28-16-3-6-27-21(9-16)35-13-18(33)12-32/h2-3,5-6,8-10,17-18,32-33H,4,7,11-13H2,1H3,(H,27,28,34)
InChIKeyKXISLUVNLJTALM-UHFFFAOYSA-N
MW496.96 g/mol
LogP2.86
Rot. Bonds6

About 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 145083668) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID145083668
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2ccnc(OCC(O)CO)c2)ccn1
InChIInChI=1S/C24H25ClN6O4/c1-14-8-15(2-5-26-14)22-19(25)10-20-23(29-22)31(17-4-7-30(20)11-17)24(34)28-16-3-6-27-21(9-16)35-13-18(33)12-32/h2-3,5-6,8-10,17-18,32-33H,4,7,11-13H2,1H3,(H,27,28,34)
InChIKeyKXISLUVNLJTALM-UHFFFAOYSA-N
XLogP2.86
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

2-(6-chloro-3-pyridinyl)-N-(4-methyl-3-pyridinyl)-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71450433
(S)-2-(6-Chloropyridin-3-yl)-4-((1-methoxypropan-2-yl)oxy)-N-(6-methylpyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 49821990
2-(6-chloro-3-pyridinyl)-N-(6-methyl-3-pyridinyl)-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 49822158
2-(6-chloro-3-pyridinyl)-N-(2-methoxy-4-pyridinyl)-4-(oxolan-3-yloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71699830
(4S)-N-(4-((S)-2,3-dihydroxypropoxy)pyridin-2-yl)-7-(3-(trifluoro methyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106975
(4S)-N-(4-((R)-2,3-dihydroxypropoxy)pyridin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106977
(9S)-N-[4-(2,3-dihydroxypropoxy)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106978
(4S)-N-(2-(((R)-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)pyridin-4-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107170
(9S)-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107172
(4S)-N-(2-((R)-2,3-dihydroxypropoxy)pyridin-4-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107193
(4S)-N-(2-((S)-2,3-dihydroxypropoxy)pyridin-4-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methano pyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107194
(9S)-N-[2-(2,3-dihydroxypropoxy)pyridin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 145083668) is 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2ccnc(OCC(O)CO)c2)ccn1.
What is the InChIKey of 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is KXISLUVNLJTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-14-8-15(2-5-26-14)22-19(25)10-20-23(29-22)31(17-4-7-30(20)11-17)24(34)28-16-3-6-27-21(9-16)35-13-18(33)12-32/h2-3,5-6,8-10,17-18,32-33H,4,7,11-13H2,1H3,(H,27,28,34).
What are the key properties of 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 145083668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).