methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate

C21H23ClN2O4 — CID 135154002

IUPACmethyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(N2CCC(Oc3ccc4c(c3)COC4)CC2)nc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-13-9-18(21(25)26-2)19(22)23-20(13)24-7-5-16(6-8-24)28-17-4-3-14-11-27-12-15(14)10-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3
InChIKeyIKICEXTUZCJZQF-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate

methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate (PubChem CID 135154002) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate
PubChem CID135154002
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Namemethyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(N2CCC(Oc3ccc4c(c3)COC4)CC2)nc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-13-9-18(21(25)26-2)19(22)23-20(13)24-7-5-16(6-8-24)28-17-4-3-14-11-27-12-15(14)10-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3
InChIKeyIKICEXTUZCJZQF-UHFFFAOYSA-N
XLogP3.91
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]propan-1-ol
CID 129298955
2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-(2-hydroxyethyl)-7-(hydroxymethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 135154818
2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-[(2S)-1-hydroxypropan-2-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278482
methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate
CID 129278042
(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one
CID 135154834
2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 145341752
(7S)-2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-ethyl-7-(hydroxymethyl)-3,4-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278012
methyl 6-[4-[[7-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]oxy]piperidin-1-yl]-2-cyano-5-methylpyridine-3-carboxylate
CID 140794961
2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3,4,6-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278083
2-[4-(2,3-dihydro-1H-inden-5-yloxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277802
2-amino-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-N,5-dimethylpyridine-3-carboxamide
CID 135154350
methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 131536994

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate (CID 135154002) is methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate is COC(=O)c1cc(C)c(N2CCC(Oc3ccc4c(c3)COC4)CC2)nc1Cl.
What is the InChIKey of methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate?
The InChIKey is IKICEXTUZCJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13-9-18(21(25)26-2)19(22)23-20(13)24-7-5-16(6-8-24)28-17-4-3-14-11-27-12-15(14)10-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3.
What are the key properties of methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate?
methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 135154002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).