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

C27H35N5O4 — CID 143306813

IUPACtert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-3-yl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)carbamate;ethane
SMILESCC.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc3c(n2)NC(c2cccnc2)N3)c(OC)c1
InChIInChI=1S/C25H29N5O4.C2H6/c1-25(2,3)34-24(31)30(15-17-8-9-18(32-4)13-20(17)33-5)21-11-10-19-23(28-21)29-22(27-19)16-7-6-12-26-14-16;1-2/h6-14,22,27H,15H2,1-5H3,(H,28,29);1-2H3
InChIKeyDFOAVNVAZXJXOS-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.00
Rot. Bonds6

About 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

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 (PubChem CID 143306813) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-3-yl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)carbamate;ethane
PubChem CID143306813
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-3-yl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)carbamate;ethane
SMILESCC.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc3c(n2)NC(c2cccnc2)N3)c(OC)c1
InChIInChI=1S/C25H29N5O4.C2H6/c1-25(2,3)34-24(31)30(15-17-8-9-18(32-4)13-20(17)33-5)21-11-10-19-23(28-21)29-22(27-19)16-7-6-12-26-14-16;1-2/h6-14,22,27H,15H2,1-5H3,(H,28,29);1-2H3
InChIKeyDFOAVNVAZXJXOS-UHFFFAOYSA-N
XLogP6.00
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
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
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 58180611
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 71003245
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
CID 143001406
tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate
CID 58259174
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
cis-(1S,2R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 96523719
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833572
tert-butyl N-(azetidin-3-yl)-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139433595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc3c(n2)NC(c2cccnc2)N3)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is DFOAVNVAZXJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4.C2H6/c1-25(2,3)34-24(31)30(15-17-8-9-18(32-4)13-20(17)33-5)21-11-10-19-23(28-21)29-22(27-19)16-7-6-12-26-14-16;1-2/h6-14,22,27H,15H2,1-5H3,(H,28,29);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143306813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).