tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide

C34H41BrN6O4 — CID 66814296

IUPACtert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccccc3c3c2nc(N)n3CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H40N6O4.BrH/c1-34(2,3)44-33(41)36-19-8-20-40-30-27-9-6-7-10-28(27)37-31(29(30)38-32(40)35)39(21-23-11-15-25(42-4)16-12-23)22-24-13-17-26(43-5)18-14-24;/h6-7,9-18H,8,19-22H2,1-5H3,(H2,35,38)(H,36,41);1H
InChIKeyCMFUDBKVVJTFLZ-UHFFFAOYSA-N
MW677.64 g/mol
LogP6.88
Rot. Bonds11

About tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide

tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide (PubChem CID 66814296) has the molecular formula C34H41BrN6O4 and a molecular weight of 677.64 g/mol. Its IUPAC name is tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide.

Molecular Properties

Compound Nametert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide
PubChem CID66814296
Molecular FormulaC34H41BrN6O4
Molecular Weight677.64 g/mol
Exact Mass676.24
IUPAC Nametert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccccc3c3c2nc(N)n3CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H40N6O4.BrH/c1-34(2,3)44-33(41)36-19-8-20-40-30-27-9-6-7-10-28(27)37-31(29(30)38-32(40)35)39(21-23-11-15-25(42-4)16-12-23)22-24-13-17-26(43-5)18-14-24;/h6-7,9-18H,8,19-22H2,1-5H3,(H2,35,38)(H,36,41);1H
InChIKeyCMFUDBKVVJTFLZ-UHFFFAOYSA-N
XLogP6.88
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide?
The IUPAC name of tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide (CID 66814296) is tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide.
What is the SMILES notation for tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide?
The canonical SMILES for tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide is Br.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccccc3c3c2nc(N)n3CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide?
The InChIKey is CMFUDBKVVJTFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4.BrH/c1-34(2,3)44-33(41)36-19-8-20-40-30-27-9-6-7-10-28(27)37-31(29(30)38-32(40)35)39(21-23-11-15-25(42-4)16-12-23)22-24-13-17-26(43-5)18-14-24;/h6-7,9-18H,8,19-22H2,1-5H3,(H2,35,38)(H,36,41);1H.
What are the key properties of tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide?
tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide has a molecular weight of 677.64 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-amino-4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[4,5-c]quinolin-1-yl]propyl]carbamate;hydrobromide is sourced from PubChem (CID 66814296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).