methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate

C44H51FN4O7 — CID 177282587

IUPACmethyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc(OC)c2-c2ccc(OCCCCCCC(=O)OC)c(OCc3ccccc3)c2)cc1F
InChIInChI=1S/C44H51FN4O7/c1-44(2,3)56-43(51)47-33-21-23-49(24-22-33)39-28-38(52-5)41(42(48-39)32-17-19-35(46-4)34(45)26-32)31-18-20-36(54-25-13-8-7-12-16-40(50)53-6)37(27-31)55-29-30-14-10-9-11-15-30/h9-11,14-15,17-20,26-28,33H,7-8,12-13,16,21-25,29H2,1-3,5-6H3,(H,47,51)
InChIKeyJTEGLTGZKCCSQN-UHFFFAOYSA-N
MW766.91 g/mol
LogP9.69
Rot. Bonds16

About methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate

methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate (PubChem CID 177282587) has the molecular formula C44H51FN4O7 and a molecular weight of 766.91 g/mol. Its IUPAC name is methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate
PubChem CID177282587
Molecular FormulaC44H51FN4O7
Molecular Weight766.91 g/mol
Exact Mass766.37
IUPAC Namemethyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc(OC)c2-c2ccc(OCCCCCCC(=O)OC)c(OCc3ccccc3)c2)cc1F
InChIInChI=1S/C44H51FN4O7/c1-44(2,3)56-43(51)47-33-21-23-49(24-22-33)39-28-38(52-5)41(42(48-39)32-17-19-35(46-4)34(45)26-32)31-18-20-36(54-25-13-8-7-12-16-40(50)53-6)37(27-31)55-29-30-14-10-9-11-15-30/h9-11,14-15,17-20,26-28,33H,7-8,12-13,16,21-25,29H2,1-3,5-6H3,(H,47,51)
InChIKeyJTEGLTGZKCCSQN-UHFFFAOYSA-N
XLogP9.69
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate with MolForge

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Related Compounds

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141473
tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 171743594
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 165141522
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
3-methoxy-4-phenylmethoxy-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55708637
tert-butyl N-[1-[2-[(6-methoxy-4-phenylmethoxy-1,5-naphthyridin-3-yl)oxy]ethyl]piperidin-4-yl]carbamate
CID 66746573
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170121006
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate (CID 177282587) is methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate is [C-]#[N+]c1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc(OC)c2-c2ccc(OCCCCCCC(=O)OC)c(OCc3ccccc3)c2)cc1F.
What is the InChIKey of methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate?
The InChIKey is JTEGLTGZKCCSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN4O7/c1-44(2,3)56-43(51)47-33-21-23-49(24-22-33)39-28-38(52-5)41(42(48-39)32-17-19-35(46-4)34(45)26-32)31-18-20-36(54-25-13-8-7-12-16-40(50)53-6)37(27-31)55-29-30-14-10-9-11-15-30/h9-11,14-15,17-20,26-28,33H,7-8,12-13,16,21-25,29H2,1-3,5-6H3,(H,47,51).
What are the key properties of methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate?
methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate has a molecular weight of 766.91 g/mol, XLogP of 9.69, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate is sourced from PubChem (CID 177282587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).