tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate

C32H42N6O4 — CID 155128369

IUPACtert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate
SMILESCCCCn1cc2c(n1)c(NCc1ccc(OC)cc1OC)nc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C32H42N6O4/c1-7-8-13-38-21-26-25-12-10-23(36-14-16-37(17-15-36)31(39)42-32(2,3)4)18-27(25)34-30(29(26)35-38)33-20-22-9-11-24(40-5)19-28(22)41-6/h9-12,18-19,21H,7-8,13-17,20H2,1-6H3,(H,33,34)
InChIKeyKTSPUTWTCMRFIU-UHFFFAOYSA-N
MW574.73 g/mol
LogP6.07
Rot. Bonds9

About tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate (PubChem CID 155128369) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate
PubChem CID155128369
Molecular FormulaC32H42N6O4
Molecular Weight574.73 g/mol
Exact Mass574.33
IUPAC Nametert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate
SMILESCCCCn1cc2c(n1)c(NCc1ccc(OC)cc1OC)nc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C32H42N6O4/c1-7-8-13-38-21-26-25-12-10-23(36-14-16-37(17-15-36)31(39)42-32(2,3)4)18-27(25)34-30(29(26)35-38)33-20-22-9-11-24(40-5)19-28(22)41-6/h9-12,18-19,21H,7-8,13-17,20H2,1-6H3,(H,33,34)
InChIKeyKTSPUTWTCMRFIU-UHFFFAOYSA-N
XLogP6.07
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate (CID 155128369) is tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate is CCCCn1cc2c(n1)c(NCc1ccc(OC)cc1OC)nc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate?
The InChIKey is KTSPUTWTCMRFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-7-8-13-38-21-26-25-12-10-23(36-14-16-37(17-15-36)31(39)42-32(2,3)4)18-27(25)34-30(29(26)35-38)33-20-22-9-11-24(40-5)19-28(22)41-6/h9-12,18-19,21H,7-8,13-17,20H2,1-6H3,(H,33,34).
What are the key properties of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 574.73 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155128369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).