tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C34H35N5O4 — CID 58180611

IUPACtert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2nc(N=C(c3ccccc3)c3ccccc3)cc3c2ncn3C)c(OC)c1
InChIInChI=1S/C34H35N5O4/c1-34(2,3)43-33(40)39(21-25-17-18-26(41-5)19-28(25)42-6)32-31-27(38(4)22-35-31)20-29(37-32)36-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,22H,21H2,1-6H3
InChIKeyBSINKQGAROLHRF-UHFFFAOYSA-N
MW577.69 g/mol
LogP7.10
Rot. Bonds8

About tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 58180611) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID58180611
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Nametert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2nc(N=C(c3ccccc3)c3ccccc3)cc3c2ncn3C)c(OC)c1
InChIInChI=1S/C34H35N5O4/c1-34(2,3)43-33(40)39(21-25-17-18-26(41-5)19-28(25)42-6)32-31-27(38(4)22-35-31)20-29(37-32)36-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,22H,21H2,1-6H3
InChIKeyBSINKQGAROLHRF-UHFFFAOYSA-N
XLogP7.10
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6-amino-1-methylimidazo[4,5-c]pyridin-4-yl)-[(2,4-dimethoxyphenyl)methyl]carbamic acid;2-methylpropan-2-ol
CID 172729356
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-3-yl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)carbamate;ethane
CID 143306813
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-(1,6-dimethylimidazo[4,5-c]pyridin-4-yl)-N-methylcarbamate
CID 143229967
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 138725738
4-(benzhydrylideneamino)-N-(2-ethyl-6-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine
CID 126485277
tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 166160608
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 58180611) is tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2nc(N=C(c3ccccc3)c3ccccc3)cc3c2ncn3C)c(OC)c1.
What is the InChIKey of tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is BSINKQGAROLHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-34(2,3)43-33(40)39(21-25-17-18-26(41-5)19-28(25)42-6)32-31-27(38(4)22-35-31)20-29(37-32)36-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,22H,21H2,1-6H3.
What are the key properties of tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 577.69 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 58180611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).