tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate

C27H30ClN5O3 — CID 58476047

IUPACtert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2cc3c(n2)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(34)32-13-11-31(12-14-32)25-24-22(21-15-19(28)7-10-23(21)29-25)17-33(30-24)16-18-5-8-20(35-4)9-6-18/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyRHHUSKUIIRBYGV-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 58476047) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate
PubChem CID58476047
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Nametert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2cc3c(n2)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(34)32-13-11-31(12-14-32)25-24-22(21-15-19(28)7-10-23(21)29-25)17-33(30-24)16-18-5-8-20(35-4)9-6-18/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyRHHUSKUIIRBYGV-UHFFFAOYSA-N
XLogP5.35
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate (CID 58476047) is tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2cc3c(n2)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(Cl)cc23)cc1.
What is the InChIKey of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is RHHUSKUIIRBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(34)32-13-11-31(12-14-32)25-24-22(21-15-19(28)7-10-23(21)29-25)17-33(30-24)16-18-5-8-20(35-4)9-6-18/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58476047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).