1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride

C15H17ClN4O3 — CID 119581212

IUPAC1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1c(C(=O)Nc2ccc3c(c2)CNCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O3.ClH/c1-18-13(4-5-14(18)19(21)22)15(20)17-12-3-2-10-6-7-16-9-11(10)8-12;/h2-5,8,16H,6-7,9H2,1H3,(H,17,20);1H
InChIKeyZNXHJDNOGCCQMQ-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.25
Rot. Bonds3

About 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride

1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride (PubChem CID 119581212) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride
PubChem CID119581212
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1c(C(=O)Nc2ccc3c(c2)CNCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O3.ClH/c1-18-13(4-5-14(18)19(21)22)15(20)17-12-3-2-10-6-7-16-9-11(10)8-12;/h2-5,8,16H,6-7,9H2,1H3,(H,17,20);1H
InChIKeyZNXHJDNOGCCQMQ-UHFFFAOYSA-N
XLogP2.25
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

1-methyl-5-nitro-N-(1,2,3,4-tetrahydroquinolin-6-yl)pyrrole-2-carboxamide
CID 119547379
3-ethyl-1-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazole-5-carboxamide
CID 66121931
N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114299129
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide;hydrochloride
CID 119581054
N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 60714275
2,3-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;hydrochloride
CID 119581059
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)furan-3-carboxamide;hydrochloride
CID 119581069
5-bromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)furan-3-carboxamide;hydrochloride
CID 75469390
2-hydroxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901524
2,5-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901319
5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-2-carboxamide
CID 63900297
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride (CID 119581212) is 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride is Cl.Cn1c(C(=O)Nc2ccc3c(c2)CNCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride?
The InChIKey is ZNXHJDNOGCCQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3.ClH/c1-18-13(4-5-14(18)19(21)22)15(20)17-12-3-2-10-6-7-16-9-11(10)8-12;/h2-5,8,16H,6-7,9H2,1H3,(H,17,20);1H.
What are the key properties of 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride?
1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride has a molecular weight of 336.78 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).