methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate

C44H52N6O8 — CID 139375117

IUPACmethyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cnc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5cc(OC)c(CN6CCC(C(=O)OC)CC6)cn5)c4C)c3C)cc2OC)CC1
InChIInChI=1S/C44H52N6O8/c1-27-33(9-7-11-35(27)47-41(51)37-21-39(55-3)31(23-45-37)25-49-17-13-29(14-18-49)43(53)57-5)34-10-8-12-36(28(34)2)48-42(52)38-22-40(56-4)32(24-46-38)26-50-19-15-30(16-20-50)44(54)58-6/h7-12,21-24,29-30H,13-20,25-26H2,1-6H3,(H,47,51)(H,48,52)
InChIKeyDWSNTYBUBQNGHY-UHFFFAOYSA-N
MW792.93 g/mol
LogP6.05
Rot. Bonds13

About methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate

methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 139375117) has the molecular formula C44H52N6O8 and a molecular weight of 792.93 g/mol. Its IUPAC name is methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate
PubChem CID139375117
Molecular FormulaC44H52N6O8
Molecular Weight792.93 g/mol
Exact Mass792.38
IUPAC Namemethyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cnc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5cc(OC)c(CN6CCC(C(=O)OC)CC6)cn5)c4C)c3C)cc2OC)CC1
InChIInChI=1S/C44H52N6O8/c1-27-33(9-7-11-35(27)47-41(51)37-21-39(55-3)31(23-45-37)25-49-17-13-29(14-18-49)43(53)57-5)34-10-8-12-36(28(34)2)48-42(52)38-22-40(56-4)32(24-46-38)26-50-19-15-30(16-20-50)44(54)58-6/h7-12,21-24,29-30H,13-20,25-26H2,1-6H3,(H,47,51)(H,48,52)
InChIKeyDWSNTYBUBQNGHY-UHFFFAOYSA-N
XLogP6.05
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate (CID 139375117) is methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cnc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5cc(OC)c(CN6CCC(C(=O)OC)CC6)cn5)c4C)c3C)cc2OC)CC1.
What is the InChIKey of methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate?
The InChIKey is DWSNTYBUBQNGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O8/c1-27-33(9-7-11-35(27)47-41(51)37-21-39(55-3)31(23-45-37)25-49-17-13-29(14-18-49)43(53)57-5)34-10-8-12-36(28(34)2)48-42(52)38-22-40(56-4)32(24-46-38)26-50-19-15-30(16-20-50)44(54)58-6/h7-12,21-24,29-30H,13-20,25-26H2,1-6H3,(H,47,51)(H,48,52).
What are the key properties of methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 792.93 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[(4-methoxycarbonylpiperidin-1-yl)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 139375117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).