1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C21H26ClN3 — CID 141231762

IUPAC1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1cc2c(N3CCc4ccccc4C3C)nccc2n1C(C)C.Cl
InChIInChI=1S/C21H25N3.ClH/c1-14(2)24-15(3)13-19-20(24)9-11-22-21(19)23-12-10-17-7-5-6-8-18(17)16(23)4;/h5-9,11,13-14,16H,10,12H2,1-4H3;1H
InChIKeyKPOCQZANUHULCF-UHFFFAOYSA-N
MW355.91 g/mol
LogP5.47
Rot. Bonds2

About 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 141231762) has the molecular formula C21H26ClN3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID141231762
Molecular FormulaC21H26ClN3
Molecular Weight355.91 g/mol
Exact Mass355.18
IUPAC Name1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1cc2c(N3CCc4ccccc4C3C)nccc2n1C(C)C.Cl
InChIInChI=1S/C21H25N3.ClH/c1-14(2)24-15(3)13-19-20(24)9-11-22-21(19)23-12-10-17-7-5-6-8-18(17)16(23)4;/h5-9,11,13-14,16H,10,12H2,1-4H3;1H
InChIKeyKPOCQZANUHULCF-UHFFFAOYSA-N
XLogP5.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.91
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazoline
CID 133428827
1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67142862
1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142625962
1-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 133343935
(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
CID 175310429
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
CID 153364917
2-(4-methoxypyrimidin-2-yl)-1-methyl-3,4-dihydro-1H-isoquinoline
CID 133343956
6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[2,3-b]pyrazine
CID 133343862
2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683227
(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683214
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 141231762) is 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1cc2c(N3CCc4ccccc4C3C)nccc2n1C(C)C.Cl.
What is the InChIKey of 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is KPOCQZANUHULCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.ClH/c1-14(2)24-15(3)13-19-20(24)9-11-22-21(19)23-12-10-17-7-5-6-8-18(17)16(23)4;/h5-9,11,13-14,16H,10,12H2,1-4H3;1H.
What are the key properties of 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 141231762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).