tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate

C36H41N5O3 — CID 18668775

IUPACtert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nc3ccccc3c3c2nc(-c2ccccc2)n3CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C36H41N5O3/c1-36(2,3)44-35(42)40-21-18-25(19-22-40)20-23-41-32-29-12-8-9-13-30(29)38-33(37-24-26-14-16-28(43-4)17-15-26)31(32)39-34(41)27-10-6-5-7-11-27/h5-17,25H,18-24H2,1-4H3,(H,37,38)
InChIKeyGSFHWTXQXILRLE-UHFFFAOYSA-N
MW591.76 g/mol
LogP7.91
Rot. Bonds8

About tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 18668775) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID18668775
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Nametert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nc3ccccc3c3c2nc(-c2ccccc2)n3CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C36H41N5O3/c1-36(2,3)44-35(42)40-21-18-25(19-22-40)20-23-41-32-29-12-8-9-13-30(29)38-33(37-24-26-14-16-28(43-4)17-15-26)31(32)39-34(41)27-10-6-5-7-11-27/h5-17,25H,18-24H2,1-4H3,(H,37,38)
InChIKeyGSFHWTXQXILRLE-UHFFFAOYSA-N
XLogP7.91
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

7-[2-(4-Methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]quinazoline-2,4-diamine
CID 76336478
6-[(4-Ethoxyphenyl)methyl]-9-methoxyindolo[3,2-b]quinoxaline
CID 4318329
6-(4-Methoxy-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10642181
phenyl 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)piperidine-1-carboxylate
CID 18332663
2-(4-Methoxyphenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25116308
N-benzyl-2-(2-methoxyindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 72721010
2-Butyl-7-methoxy-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 155213751
1-(4-Amino-2-butyl-7-methoxyimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 155222098
ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate
CID 658919
N-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 931085
1-allyl-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]quinoxaline
CID 946607
1-[3-[(3-Methoxyphenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-phenylurea
CID 1463467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate (CID 18668775) is tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate is COc1ccc(CNc2nc3ccccc3c3c2nc(-c2ccccc2)n3CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is GSFHWTXQXILRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-36(2,3)44-35(42)40-21-18-25(19-22-40)20-23-41-32-29-12-8-9-13-30(29)38-33(37-24-26-14-16-28(43-4)17-15-26)31(32)39-34(41)27-10-6-5-7-11-27/h5-17,25H,18-24H2,1-4H3,(H,37,38).
What are the key properties of tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 591.76 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18668775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).