tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C27H36N4O4 — CID 58018862

IUPACtert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCN(C)Cc1c(Oc2ccccn2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C27H36N4O4/c1-27(2,3)34-26(32)31-16-13-19(14-17-31)9-11-22-20-10-12-23(33-24-8-6-7-15-28-24)21(18-30(4)5)25(20)35-29-22/h6-8,10,12,15,19H,9,11,13-14,16-18H2,1-5H3
InChIKeyZAZQRVJAWDZMDV-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.66
Rot. Bonds7

About tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018862) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID58018862
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nametert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCN(C)Cc1c(Oc2ccccn2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C27H36N4O4/c1-27(2,3)34-26(32)31-16-13-19(14-17-31)9-11-22-20-10-12-23(33-24-8-6-7-15-28-24)21(18-30(4)5)25(20)35-29-22/h6-8,10,12,15,19H,9,11,13-14,16-18H2,1-5H3
InChIKeyZAZQRVJAWDZMDV-UHFFFAOYSA-N
XLogP5.66
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018862) is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CN(C)Cc1c(Oc2ccccn2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.
What is the InChIKey of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is ZAZQRVJAWDZMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2,3)34-26(32)31-16-13-19(14-17-31)9-11-22-20-10-12-23(33-24-8-6-7-15-28-24)21(18-30(4)5)25(20)35-29-22/h6-8,10,12,15,19H,9,11,13-14,16-18H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).