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

C36H54N6O4 — CID 142457263

IUPACtert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen
SMILESCC.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCN1CCN(C(=O)OC(C)(C)C)CC1.[H][H]
InChIInChI=1S/C34H46N6O4.C2H6.H2/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;1-2;/h9-12,14-15,22H,7-8,13,16-21,23H2,1-6H3,(H,35,36);1-2H3;1H
InChIKeyGCHYWGJUOWLNPK-UHFFFAOYSA-N
MW634.87 g/mol
LogP7.38
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;ethane;molecular hydrogen

tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen (PubChem CID 142457263) has the molecular formula C36H54N6O4 and a molecular weight of 634.87 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;ethane;molecular hydrogen.

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;ethane;molecular hydrogen
PubChem CID142457263
Molecular FormulaC36H54N6O4
Molecular Weight634.87 g/mol
Exact Mass634.42
IUPAC Nametert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen
SMILESCC.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCN1CCN(C(=O)OC(C)(C)C)CC1.[H][H]
InChIInChI=1S/C34H46N6O4.C2H6.H2/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;1-2;/h9-12,14-15,22H,7-8,13,16-21,23H2,1-6H3,(H,35,36);1-2H3;1H
InChIKeyGCHYWGJUOWLNPK-UHFFFAOYSA-N
XLogP7.38
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen with MolForge

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Related Compounds

2-Butyl-7-methoxy-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 155213751
N-[(2,4-dimethoxyphenyl)methyl]-2-[2-[(dimethylamino)methyl]phenyl]quinazolin-4-amine
CID 3233048
N-[(2,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3235011
N-benzyl-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 44531385
N-benzyl-7-(4-cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 168271709
2-(4-Methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168276718
Tert-butyl 4-[2-[4-methoxy-2-(3-morpholin-4-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 168276995
2-(2,4-Dimethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168285327
Tert-butyl 4-[2-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 168286056
N-(2,4-dimethoxybenzyl)-1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 663110
4-[7-Fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidine-1-carboxamide
CID 117876207
4-[7-Fluoro-8-[2-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidine-1-carboxamide
CID 117889814

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;ethane;molecular hydrogen?
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;ethane;molecular hydrogen (CID 142457263) is tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen.
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;ethane;molecular hydrogen?
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;ethane;molecular hydrogen is CC.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCN1CCN(C(=O)OC(C)(C)C)CC1.[H][H].
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;ethane;molecular hydrogen?
The InChIKey is GCHYWGJUOWLNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O4.C2H6.H2/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;1-2;/h9-12,14-15,22H,7-8,13,16-21,23H2,1-6H3,(H,35,36);1-2H3;1H.
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;ethane;molecular hydrogen?
tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen has a molecular weight of 634.87 g/mol, XLogP of 7.38, 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;ethane;molecular hydrogen is sourced from PubChem (CID 142457263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).