6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)

C63H93Br2N9O10 — CID 159023009

IUPAC6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCC(COc2ccc(N3CCCCC3)nc2)CC1.CC(C)(C)OC(=O)N1CCC(COc2ccc(N3CCCCC3)nc2)CC1.Oc1ccc(Br)nc1
InChIInChI=1S/2C21H33N3O3.C16H23BrN2O3.C5H4BrNO/c2*1-21(2,3)27-20(25)24-13-9-17(10-14-24)16-26-18-7-8-19(22-15-18)23-11-5-4-6-12-23;1-16(2,3)22-15(20)19-8-6-12(7-9-19)11-21-13-4-5-14(17)18-10-13;6-5-2-1-4(8)3-7-5/h2*7-8,15,17H,4-6,9-14,16H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3;1-3,8H
InChIKeyJTXXPIQEFWDSOX-UHFFFAOYSA-N
MW1296.30 g/mol
LogP13.62
Rot. Bonds11

About 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)

6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate) (PubChem CID 159023009) has the molecular formula C63H93Br2N9O10 and a molecular weight of 1296.30 g/mol. Its IUPAC name is 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate).

Molecular Properties

Compound Name6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)
PubChem CID159023009
Molecular FormulaC63H93Br2N9O10
Molecular Weight1296.30 g/mol
Exact Mass1293.54
IUPAC Name6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCC(COc2ccc(N3CCCCC3)nc2)CC1.CC(C)(C)OC(=O)N1CCC(COc2ccc(N3CCCCC3)nc2)CC1.Oc1ccc(Br)nc1
InChIInChI=1S/2C21H33N3O3.C16H23BrN2O3.C5H4BrNO/c2*1-21(2,3)27-20(25)24-13-9-17(10-14-24)16-26-18-7-8-19(22-15-18)23-11-5-4-6-12-23;1-16(2,3)22-15(20)19-8-6-12(7-9-19)11-21-13-4-5-14(17)18-10-13;6-5-2-1-4(8)3-7-5/h2*7-8,15,17H,4-6,9-14,16H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3;1-3,8H
InChIKeyJTXXPIQEFWDSOX-UHFFFAOYSA-N
XLogP13.62
TPSA194.58 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.30
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)?
The IUPAC name of 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate) (CID 159023009) is 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate).
What is the SMILES notation for 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)?
The canonical SMILES for 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate) is CC(C)(C)OC(=O)N1CCC(COc2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCC(COc2ccc(N3CCCCC3)nc2)CC1.CC(C)(C)OC(=O)N1CCC(COc2ccc(N3CCCCC3)nc2)CC1.Oc1ccc(Br)nc1.
What is the InChIKey of 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)?
The InChIKey is JTXXPIQEFWDSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H33N3O3.C16H23BrN2O3.C5H4BrNO/c2*1-21(2,3)27-20(25)24-13-9-17(10-14-24)16-26-18-7-8-19(22-15-18)23-11-5-4-6-12-23;1-16(2,3)22-15(20)19-8-6-12(7-9-19)11-21-13-4-5-14(17)18-10-13;6-5-2-1-4(8)3-7-5/h2*7-8,15,17H,4-6,9-14,16H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3;1-3,8H.
What are the key properties of 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate)?
6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate) has a molecular weight of 1296.30 g/mol, XLogP of 13.62, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridin-3-ol;tert-butyl 4-[(6-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(6-piperidin-1-yl-3-pyridinyl)oxymethyl]piperidine-1-carboxylate) is sourced from PubChem (CID 159023009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).