1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile

C17H18N4O2 — CID 75439311

IUPAC1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C
InChIInChI=1S/C17H18N4O2/c1-12-14(7-17(9-18)19(12)2)10-20-6-5-13-3-4-16(21(22)23)8-15(13)11-20/h3-4,7-8H,5-6,10-11H2,1-2H3
InChIKeyUJOHFQHJSPHISK-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.67
Rot. Bonds3

About 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile (PubChem CID 75439311) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile
PubChem CID75439311
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C
InChIInChI=1S/C17H18N4O2/c1-12-14(7-17(9-18)19(12)2)10-20-6-5-13-3-4-16(21(22)23)8-15(13)11-20/h3-4,7-8H,5-6,10-11H2,1-2H3
InChIKeyUJOHFQHJSPHISK-UHFFFAOYSA-N
XLogP2.67
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
CID 177332580
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
4-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 24913667
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 135945112
4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107334428
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile (CID 75439311) is 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile is Cc1c(CN2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile?
The InChIKey is UJOHFQHJSPHISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-14(7-17(9-18)19(12)2)10-20-6-5-13-3-4-16(21(22)23)8-15(13)11-20/h3-4,7-8H,5-6,10-11H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 75439311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).