[4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone

C27H30ClN3O3 — CID 139350975

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCOc1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)cc1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C27H30ClN3O3/c1-27(2,3)24-15-17(7-10-29-24)22-13-19(16-30-25(22)34-4)21-6-5-18(14-23(21)28)26(33)31-11-8-20(32)9-12-31/h5-7,10,13-16,20,32H,8-9,11-12H2,1-4H3
InChIKeyRRTISWOMSAQKHW-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.37
Rot. Bonds4

About [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350975) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350975
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCOc1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)cc1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C27H30ClN3O3/c1-27(2,3)24-15-17(7-10-29-24)22-13-19(16-30-25(22)34-4)21-6-5-18(14-23(21)28)26(33)31-11-8-20(32)9-12-31/h5-7,10,13-16,20,32H,8-9,11-12H2,1-4H3
InChIKeyRRTISWOMSAQKHW-UHFFFAOYSA-N
XLogP5.37
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350975) is [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone is COc1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)cc1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is RRTISWOMSAQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-27(2,3)24-15-17(7-10-29-24)22-13-19(16-30-25(22)34-4)21-6-5-18(14-23(21)28)26(33)31-11-8-20(32)9-12-31/h5-7,10,13-16,20,32H,8-9,11-12H2,1-4H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 480.01 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)-6-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).