methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate

C40H44ClN7O4 — CID 135145863

IUPACmethyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CCN2CCc3c(nc(C(=O)Nc4cccc(-c5cccc(Nc6nccc7cc(CO)cnc67)c5C)c4Cl)n3C)C2)CC1
InChIInChI=1S/C40H44ClN7O4/c1-24-29(6-4-8-31(24)44-37-36-28(14-17-42-37)20-26(23-49)21-43-36)30-7-5-9-32(35(30)41)46-39(50)38-45-33-22-48(19-16-34(33)47(38)2)18-15-25-10-12-27(13-11-25)40(51)52-3/h4-9,14,17,20-21,25,27,49H,10-13,15-16,18-19,22-23H2,1-3H3,(H,42,44)(H,46,50)
InChIKeyCTTHHKDIKQSDSW-UHFFFAOYSA-N
MW722.29 g/mol
LogP7.21
Rot. Bonds10

About methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate

methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate (PubChem CID 135145863) has the molecular formula C40H44ClN7O4 and a molecular weight of 722.29 g/mol. Its IUPAC name is methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate
PubChem CID135145863
Molecular FormulaC40H44ClN7O4
Molecular Weight722.29 g/mol
Exact Mass721.31
IUPAC Namemethyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CCN2CCc3c(nc(C(=O)Nc4cccc(-c5cccc(Nc6nccc7cc(CO)cnc67)c5C)c4Cl)n3C)C2)CC1
InChIInChI=1S/C40H44ClN7O4/c1-24-29(6-4-8-31(24)44-37-36-28(14-17-42-37)20-26(23-49)21-43-36)30-7-5-9-32(35(30)41)46-39(50)38-45-33-22-48(19-16-34(33)47(38)2)18-15-25-10-12-27(13-11-25)40(51)52-3/h4-9,14,17,20-21,25,27,49H,10-13,15-16,18-19,22-23H2,1-3H3,(H,42,44)(H,46,50)
InChIKeyCTTHHKDIKQSDSW-UHFFFAOYSA-N
XLogP7.21
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.29
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate (CID 135145863) is methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CCN2CCc3c(nc(C(=O)Nc4cccc(-c5cccc(Nc6nccc7cc(CO)cnc67)c5C)c4Cl)n3C)C2)CC1.
What is the InChIKey of methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate?
The InChIKey is CTTHHKDIKQSDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN7O4/c1-24-29(6-4-8-31(24)44-37-36-28(14-17-42-37)20-26(23-49)21-43-36)30-7-5-9-32(35(30)41)46-39(50)38-45-33-22-48(19-16-34(33)47(38)2)18-15-25-10-12-27(13-11-25)40(51)52-3/h4-9,14,17,20-21,25,27,49H,10-13,15-16,18-19,22-23H2,1-3H3,(H,42,44)(H,46,50).
What are the key properties of methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate?
methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate has a molecular weight of 722.29 g/mol, XLogP of 7.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[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]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135145863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).