2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C31H30ClN3 — CID 11525854

IUPAC2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1c(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc2n1Cc1ccccc1.Cl
InChIInChI=1S/C31H29N3.ClH/c1-23-28(20-24-10-4-2-5-11-24)30-29(34(23)21-25-12-6-3-7-13-25)16-18-32-31(30)33-19-17-26-14-8-9-15-27(26)22-33;/h2-16,18H,17,19-22H2,1H3;1H
InChIKeyVUEXVEYRULCKDR-UHFFFAOYSA-N
MW480.06 g/mol
LogP6.97
Rot. Bonds5

About 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 11525854) has the molecular formula C31H30ClN3 and a molecular weight of 480.06 g/mol. Its IUPAC name is 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID11525854
Molecular FormulaC31H30ClN3
Molecular Weight480.06 g/mol
Exact Mass479.21
IUPAC Name2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1c(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc2n1Cc1ccccc1.Cl
InChIInChI=1S/C31H29N3.ClH/c1-23-28(20-24-10-4-2-5-11-24)30-29(34(23)21-25-12-6-3-7-13-25)16-18-32-31(30)33-19-17-26-14-8-9-15-27(26)22-33;/h2-16,18H,17,19-22H2,1H3;1H
InChIKeyVUEXVEYRULCKDR-UHFFFAOYSA-N
XLogP6.97
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 11540566
sodium 2-(3-benzyl-2-methylpyrrolo[3,2-c]pyridin-1-id-4-yl)-3,4-dihydro-1H-isoquinoline
CID 23689710
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67143520
2-[1-(cyclopropylmethyl)-2,3-dimethylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 11603087
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 67142148
chloromethane;2-[1-[(4-chlorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 141231751
2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11589490
2-(1,3-dimethylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 150332027
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-N,2-N,3-N-trimethylpyrrolo[3,2-c]pyridine-1,2,3-triamine
CID 174534437
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-[3-bromo-1-[(3-fluorophenyl)methyl]-2-methylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142075
2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142140

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 11525854) is 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1c(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc2n1Cc1ccccc1.Cl.
What is the InChIKey of 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is VUEXVEYRULCKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3.ClH/c1-23-28(20-24-10-4-2-5-11-24)30-29(34(23)21-25-12-6-3-7-13-25)16-18-32-31(30)33-19-17-26-14-8-9-15-27(26)22-33;/h2-16,18H,17,19-22H2,1H3;1H.
What are the key properties of 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 480.06 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 11525854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).