3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one

C28H27ClN4O3 — CID 23153837

IUPAC3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(Cl)ccc4C)nc3c3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C28H27ClN4O3/c1-16(2)36-21-11-12-22-24(14-21)32(15-18-6-9-20(35-4)10-7-18)28(34)25-26(22)31-33(27(25)30)23-13-19(29)8-5-17(23)3/h5-14,16H,15,30H2,1-4H3
InChIKeyYCHQHISEDYRCIQ-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.73
Rot. Bonds6

About 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one

3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one (PubChem CID 23153837) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
PubChem CID23153837
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(Cl)ccc4C)nc3c3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C28H27ClN4O3/c1-16(2)36-21-11-12-22-24(14-21)32(15-18-6-9-20(35-4)10-7-18)28(34)25-26(22)31-33(27(25)30)23-13-19(29)8-5-17(23)3/h5-14,16H,15,30H2,1-4H3
InChIKeyYCHQHISEDYRCIQ-UHFFFAOYSA-N
XLogP5.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one (CID 23153837) is 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one is COc1ccc(Cn2c(=O)c3c(N)n(-c4cc(Cl)ccc4C)nc3c3ccc(OC(C)C)cc32)cc1.
What is the InChIKey of 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The InChIKey is YCHQHISEDYRCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-16(2)36-21-11-12-22-24(14-21)32(15-18-6-9-20(35-4)10-7-18)28(34)25-26(22)31-33(27(25)30)23-13-19(29)8-5-17(23)3/h5-14,16H,15,30H2,1-4H3.
What are the key properties of 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one has a molecular weight of 503.00 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 23153837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).