tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C36H37ClN6O4 — CID 147914830

IUPACtert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1c(Cc2nccc3cc(CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
InChIInChI=1S/C36H37ClN6O4/c1-21-23(17-28-32-24(12-14-38-28)16-22(20-44)18-39-32)8-6-9-25(21)26-10-7-11-27(31(26)37)41-34(45)33-40-29-19-43(15-13-30(29)42(33)5)35(46)47-36(2,3)4/h6-12,14,16,18,44H,13,15,17,19-20H2,1-5H3,(H,41,45)
InChIKeyIGWADZLSFCEMKM-UHFFFAOYSA-N
MW653.18 g/mol
LogP6.62
Rot. Bonds6

About tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 147914830) has the molecular formula C36H37ClN6O4 and a molecular weight of 653.18 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID147914830
Molecular FormulaC36H37ClN6O4
Molecular Weight653.18 g/mol
Exact Mass652.26
IUPAC Nametert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1c(Cc2nccc3cc(CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
InChIInChI=1S/C36H37ClN6O4/c1-21-23(17-28-32-24(12-14-38-28)16-22(20-44)18-39-32)8-6-9-25(21)26-10-7-11-27(31(26)37)41-34(45)33-40-29-19-43(15-13-30(29)42(33)5)35(46)47-36(2,3)4/h6-12,14,16,18,44H,13,15,17,19-20H2,1-5H3,(H,41,45)
InChIKeyIGWADZLSFCEMKM-UHFFFAOYSA-N
XLogP6.62
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135145883
tert-butyl 2-[2-[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]acetyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 160782425
tert-butyl 2-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135146712
tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170657775
(3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135148604
tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
CID 135145943
tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 175388189
methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
CID 161109678
tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170734980
tert-butyl 2-[[2-chloro-3-[3-[7-cyano-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135176875
tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170734839
tert-butyl 2-[[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140881929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 147914830) is tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cc1c(Cc2nccc3cc(CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl.
What is the InChIKey of tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is IGWADZLSFCEMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-21-23(17-28-32-24(12-14-38-28)16-22(20-44)18-39-32)8-6-9-25(21)26-10-7-11-27(31(26)37)41-34(45)33-40-29-19-43(15-13-30(29)42(33)5)35(46)47-36(2,3)4/h6-12,14,16,18,44H,13,15,17,19-20H2,1-5H3,(H,41,45).
What are the key properties of tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 653.18 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 147914830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).