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

C39H42ClN7O4 — CID 135145935

IUPACmethyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2CCc3c(nc(C(=O)Nc4cccc(-c5cccc(Nc6nccc7cc(CO)cnc67)c5C)c4Cl)n3C)C2)CC1
InChIInChI=1S/C39H42ClN7O4/c1-23-28(6-4-8-30(23)43-36-35-27(14-16-41-36)18-25(22-48)19-42-35)29-7-5-9-31(34(29)40)45-38(49)37-44-32-21-47(17-15-33(32)46(37)2)20-24-10-12-26(13-11-24)39(50)51-3/h4-9,14,16,18-19,24,26,48H,10-13,15,17,20-22H2,1-3H3,(H,41,43)(H,45,49)
InChIKeyRQNYOZSFOHJOEV-UHFFFAOYSA-N
MW708.26 g/mol
LogP6.82
Rot. Bonds9

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

methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 135145935) has the molecular formula C39H42ClN7O4 and a molecular weight of 708.26 g/mol. Its IUPAC name is methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate
PubChem CID135145935
Molecular FormulaC39H42ClN7O4
Molecular Weight708.26 g/mol
Exact Mass707.30
IUPAC Namemethyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2CCc3c(nc(C(=O)Nc4cccc(-c5cccc(Nc6nccc7cc(CO)cnc67)c5C)c4Cl)n3C)C2)CC1
InChIInChI=1S/C39H42ClN7O4/c1-23-28(6-4-8-30(23)43-36-35-27(14-16-41-36)18-25(22-48)19-42-35)29-7-5-9-31(34(29)40)45-38(49)37-44-32-21-47(17-15-33(32)46(37)2)20-24-10-12-26(13-11-24)39(50)51-3/h4-9,14,16,18-19,24,26,48H,10-13,15,17,20-22H2,1-3H3,(H,41,43)(H,45,49)
InChIKeyRQNYOZSFOHJOEV-UHFFFAOYSA-N
XLogP6.82
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.26
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate (CID 135145935) is methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN2CCc3c(nc(C(=O)Nc4cccc(-c5cccc(Nc6nccc7cc(CO)cnc67)c5C)c4Cl)n3C)C2)CC1.
What is the InChIKey of methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is RQNYOZSFOHJOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN7O4/c1-23-28(6-4-8-30(23)43-36-35-27(14-16-41-36)18-25(22-48)19-42-35)29-7-5-9-31(34(29)40)45-38(49)37-44-32-21-47(17-15-33(32)46(37)2)20-24-10-12-26(13-11-24)39(50)51-3/h4-9,14,16,18-19,24,26,48H,10-13,15,17,20-22H2,1-3H3,(H,41,43)(H,45,49).
What are the key properties of methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 708.26 g/mol, XLogP of 6.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135145935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).