4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

C21H20ClN5O3 — CID 171485997

IUPAC4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCOc1cc(CN(OC)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)ccc1Cl
InChIInChI=1S/C21H20ClN5O3/c1-26-19-14-9-13(5-7-17(14)25-20(23)15(19)10-24-26)21(28)27(30-3)11-12-4-6-16(22)18(8-12)29-2/h4-10H,11H2,1-3H3,(H2,23,25)
InChIKeyCQMNZNKQIXJVLZ-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.57
Rot. Bonds5

About 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 171485997) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID171485997
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCOc1cc(CN(OC)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)ccc1Cl
InChIInChI=1S/C21H20ClN5O3/c1-26-19-14-9-13(5-7-17(14)25-20(23)15(19)10-24-26)21(28)27(30-3)11-12-4-6-16(22)18(8-12)29-2/h4-10H,11H2,1-3H3,(H2,23,25)
InChIKeyCQMNZNKQIXJVLZ-UHFFFAOYSA-N
XLogP3.57
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 171485997) is 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is COc1cc(CN(OC)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)ccc1Cl.
What is the InChIKey of 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is CQMNZNKQIXJVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-26-19-14-9-13(5-7-17(14)25-20(23)15(19)10-24-26)21(28)27(30-3)11-12-4-6-16(22)18(8-12)29-2/h4-10H,11H2,1-3H3,(H2,23,25).
What are the key properties of 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 171485997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).