2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

C23H27N3O2 — CID 11495313

IUPAC2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(C)n(CCC2OCCO2)c2c(N3CCc4ccccc4C3)ccnc12
InChIInChI=1S/C23H27N3O2/c1-16-17(2)26(12-9-21-27-13-14-28-21)23-20(7-10-24-22(16)23)25-11-8-18-5-3-4-6-19(18)15-25/h3-7,10,21H,8-9,11-15H2,1-2H3
InChIKeyLLJNKZYFAQXWIU-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.98
Rot. Bonds4

About 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 11495313) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID11495313
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(C)n(CCC2OCCO2)c2c(N3CCc4ccccc4C3)ccnc12
InChIInChI=1S/C23H27N3O2/c1-16-17(2)26(12-9-21-27-13-14-28-21)23-20(7-10-24-22(16)23)25-11-8-18-5-3-4-6-19(18)15-25/h3-7,10,21H,8-9,11-15H2,1-2H3
InChIKeyLLJNKZYFAQXWIU-UHFFFAOYSA-N
XLogP3.98
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11589490
methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 11634017
2-[1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142273
2-[1-(2-methoxyethyl)-2,3-dimethylpyrrolo[3,2-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 11682228
2-[1-(cyclopropylmethyl)-2,3-dimethylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 11603087
2-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142937
2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142140
2-[1-(2-methoxyethyl)-2-methyl-3-methylsulfinylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142218
2-[1-(cyclopropylmethyl)-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142209
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 67142148
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]morpholine
CID 112886562

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (CID 11495313) is 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is Cc1c(C)n(CCC2OCCO2)c2c(N3CCc4ccccc4C3)ccnc12.
What is the InChIKey of 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is LLJNKZYFAQXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-17(2)26(12-9-21-27-13-14-28-21)23-20(7-10-24-22(16)23)25-11-8-18-5-3-4-6-19(18)15-25/h3-7,10,21H,8-9,11-15H2,1-2H3.
What are the key properties of 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 377.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11495313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).