3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one

C29H29ClN4O5 — CID 23153966

IUPAC3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(OC)ccc4Cl)nc3c3cc(OC)c(OC(C)C)cc32)cc1
InChIInChI=1S/C29H29ClN4O5/c1-16(2)39-25-14-22-20(13-24(25)38-5)27-26(29(35)33(22)15-17-6-8-18(36-3)9-7-17)28(31)34(32-27)23-12-19(37-4)10-11-21(23)30/h6-14,16H,15,31H2,1-5H3
InChIKeyUNCUKALVJWNPDQ-UHFFFAOYSA-N
MW549.03 g/mol
LogP5.44
Rot. Bonds8

About 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one

3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one (PubChem CID 23153966) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
PubChem CID23153966
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(OC)ccc4Cl)nc3c3cc(OC)c(OC(C)C)cc32)cc1
InChIInChI=1S/C29H29ClN4O5/c1-16(2)39-25-14-22-20(13-24(25)38-5)27-26(29(35)33(22)15-17-6-8-18(36-3)9-7-17)28(31)34(32-27)23-12-19(37-4)10-11-21(23)30/h6-14,16H,15,31H2,1-5H3
InChIKeyUNCUKALVJWNPDQ-UHFFFAOYSA-N
XLogP5.44
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one (CID 23153966) is 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one is COc1ccc(Cn2c(=O)c3c(N)n(-c4cc(OC)ccc4Cl)nc3c3cc(OC)c(OC(C)C)cc32)cc1.
What is the InChIKey of 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The InChIKey is UNCUKALVJWNPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-16(2)39-25-14-22-20(13-24(25)38-5)27-26(29(35)33(22)15-17-6-8-18(36-3)9-7-17)28(31)34(32-27)23-12-19(37-4)10-11-21(23)30/h6-14,16H,15,31H2,1-5H3.
What are the key properties of 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one has a molecular weight of 549.03 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-chloro-5-methoxyphenyl)-8-methoxy-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 23153966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).