tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C31H39N5O3 — CID 122485570

IUPACtert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC[C@@]12C=C(c3noc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C31H39N5O3/c1-5-31-14-8-15-34-18-13-22-21-9-6-7-10-23(21)36(25(22)26(31)34)24(19-31)27-32-28(39-33-27)20-11-16-35(17-12-20)29(37)38-30(2,3)4/h6-7,9-10,19-20,26H,5,8,11-18H2,1-4H3/t26-,31+/m1/s1
InChIKeyHUKJJJIEMFJXIA-NEEKEDPPSA-N
MW529.69 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 122485570) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID122485570
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Nametert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC[C@@]12C=C(c3noc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C31H39N5O3/c1-5-31-14-8-15-34-18-13-22-21-9-6-7-10-23(21)36(25(22)26(31)34)24(19-31)27-32-28(39-33-27)20-11-16-35(17-12-20)29(37)38-30(2,3)4/h6-7,9-10,19-20,26H,5,8,11-18H2,1-4H3/t26-,31+/m1/s1
InChIKeyHUKJJJIEMFJXIA-NEEKEDPPSA-N
XLogP6.13
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 122485570) is tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC[C@@]12C=C(c3noc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HUKJJJIEMFJXIA-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-5-31-14-8-15-34-18-13-22-21-9-6-7-10-23(21)36(25(22)26(31)34)24(19-31)27-32-28(39-33-27)20-11-16-35(17-12-20)29(37)38-30(2,3)4/h6-7,9-10,19-20,26H,5,8,11-18H2,1-4H3/t26-,31+/m1/s1.
What are the key properties of tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 529.69 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122485570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).