N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

C21H20ClN5O3 — CID 89200398

About N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 89200398) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
• PubChem CID: 89200398
• Molecular Formula: C21H20ClN5O3
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.13
• IUPAC Name: N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
• SMILES: CN1Cc2c(Cl)cc(N)cc2C(c2ccc(NC(=O)c3cc([N+](=O)[O-])c[nH]3)cc2)C1
• InChI: InChI=1S/C21H20ClN5O3/c1-26-10-17(16-6-13(23)7-19(22)18(16)11-26)12-2-4-14(5-3-12)25-21(28)20-8-15(9-24-20)27(29)30/h2-9,17,24H,10-11,23H2,1H3,(H,25,28)
• InChIKey: VSSHSZGELQNOTK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (CID 89200398) is N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is CN1Cc2c(Cl)cc(N)cc2C(c2ccc(NC(=O)c3cc([N+](=O)[O-])c[nH]3)cc2)C1.

What is the InChIKey of N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?

The InChIKey is VSSHSZGELQNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-26-10-17(16-6-13(23)7-19(22)18(16)11-26)12-2-4-14(5-3-12)25-21(28)20-8-15(9-24-20)27(29)30/h2-9,17,24H,10-11,23H2,1H3,(H,25,28).

What are the key properties of N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?

N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 89200398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).