tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate

C34H46N6O4 — CID 138457291

IUPACtert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H46N6O4/c1-7-8-13-29-37-30-31(40(29)21-18-38-16-19-39(20-17-38)33(41)44-34(2,3)4)26-11-9-10-12-27(26)36-32(30)35-23-24-14-15-25(42-5)22-28(24)43-6/h9-12,14-15,22H,7-8,13,16-21,23H2,1-6H3,(H,35,36)
InChIKeyAXFHXJWZGGJPDQ-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.11
Rot. Bonds11

About tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 138457291) has the molecular formula C34H46N6O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID138457291
Molecular FormulaC34H46N6O4
Molecular Weight602.78 g/mol
Exact Mass602.36
IUPAC Nametert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H46N6O4/c1-7-8-13-29-37-30-31(40(29)21-18-38-16-19-39(20-17-38)33(41)44-34(2,3)4)26-11-9-10-12-27(26)36-32(30)35-23-24-14-15-25(42-5)22-28(24)43-6/h9-12,14-15,22H,7-8,13,16-21,23H2,1-6H3,(H,35,36)
InChIKeyAXFHXJWZGGJPDQ-UHFFFAOYSA-N
XLogP6.11
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.11
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-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate (CID 138457291) is tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is AXFHXJWZGGJPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O4/c1-7-8-13-29-37-30-31(40(29)21-18-38-16-19-39(20-17-38)33(41)44-34(2,3)4)26-11-9-10-12-27(26)36-32(30)35-23-24-14-15-25(42-5)22-28(24)43-6/h9-12,14-15,22H,7-8,13,16-21,23H2,1-6H3,(H,35,36).
What are the key properties of tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 602.78 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 138457291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).