1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride

C26H34Cl2N4O3 — CID 66922311

IUPAC1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride
SMILESCc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1C1CCCCC1.Cl.Cl
InChIInChI=1S/C26H32N4O3.2ClH/c1-17-7-6-8-18(2)24(17)33-26-23(25(32)29-13-11-27-12-14-29)20-16-28-22(31)15-21(20)30(26)19-9-4-3-5-10-19;;/h6-8,15-16,19,27H,3-5,9-14H2,1-2H3,(H,28,31);2*1H
InChIKeyCMNPGNZJJIPQFE-UHFFFAOYSA-N
MW521.49 g/mol
LogP5.13
Rot. Bonds4

About 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride

1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride (PubChem CID 66922311) has the molecular formula C26H34Cl2N4O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride
PubChem CID66922311
Molecular FormulaC26H34Cl2N4O3
Molecular Weight521.49 g/mol
Exact Mass520.20
IUPAC Name1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride
SMILESCc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1C1CCCCC1.Cl.Cl
InChIInChI=1S/C26H32N4O3.2ClH/c1-17-7-6-8-18(2)24(17)33-26-23(25(32)29-13-11-27-12-14-29)20-16-28-22(31)15-21(20)30(26)19-9-4-3-5-10-19;;/h6-8,15-16,19,27H,3-5,9-14H2,1-2H3,(H,28,31);2*1H
InChIKeyCMNPGNZJJIPQFE-UHFFFAOYSA-N
XLogP5.13
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
CID 66922159
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone
CID 119401244
4-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1H-pyridin-2-one
CID 138377966
[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone
CID 57404035
(2-ethoxy-3,6-dimethylphenyl)-piperazin-1-ylmethanone
CID 82266893
[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride
CID 66922295
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119285186
piperazin-1-yl-(2,3,5,6-tetramethylphenyl)methanone
CID 82130774
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
(4-hydroxy-2,6-dimethylphenyl)-piperazin-1-ylmethanone
CID 82266519

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride?
The IUPAC name of 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride (CID 66922311) is 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride?
The canonical SMILES for 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride is Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1C1CCCCC1.Cl.Cl.
What is the InChIKey of 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride?
The InChIKey is CMNPGNZJJIPQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3.2ClH/c1-17-7-6-8-18(2)24(17)33-26-23(25(32)29-13-11-27-12-14-29)20-16-28-22(31)15-21(20)30(26)19-9-4-3-5-10-19;;/h6-8,15-16,19,27H,3-5,9-14H2,1-2H3,(H,28,31);2*1H.
What are the key properties of 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride?
1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride has a molecular weight of 521.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2,6-dimethylphenoxy)-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one;dihydrochloride is sourced from PubChem (CID 66922311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).