3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

C30H35N5O3 — CID 155288197

IUPAC3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(NC(=O)[C@@H]5CC56CCC6)c4)ccc32)n1
InChIInChI=1S/C30H35N5O3/c1-29(2,3)28-34-27(38-35-28)26(37)32-23-8-5-4-7-20-15-18(9-10-21(20)23)19-11-14-31-24(16-19)33-25(36)22-17-30(22)12-6-13-30/h9-11,14-16,22-23H,4-8,12-13,17H2,1-3H3,(H,32,37)(H,31,33,36)/t22-,23+/m0/s1
InChIKeyQLTFBZZPPOTQTE-XZOQPEGZSA-N
MW513.64 g/mol
LogP5.76
Rot. Bonds5

About 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 155288197) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID155288197
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(NC(=O)[C@@H]5CC56CCC6)c4)ccc32)n1
InChIInChI=1S/C30H35N5O3/c1-29(2,3)28-34-27(38-35-28)26(37)32-23-8-5-4-7-20-15-18(9-10-21(20)23)19-11-14-31-24(16-19)33-25(36)22-17-30(22)12-6-13-30/h9-11,14-16,22-23H,4-8,12-13,17H2,1-3H3,(H,32,37)(H,31,33,36)/t22-,23+/m0/s1
InChIKeyQLTFBZZPPOTQTE-XZOQPEGZSA-N
XLogP5.76
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (CID 155288197) is 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(NC(=O)[C@@H]5CC56CCC6)c4)ccc32)n1.
What is the InChIKey of 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QLTFBZZPPOTQTE-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-29(2,3)28-34-27(38-35-28)26(37)32-23-8-5-4-7-20-15-18(9-10-21(20)23)19-11-14-31-24(16-19)33-25(36)22-17-30(22)12-6-13-30/h9-11,14-16,22-23H,4-8,12-13,17H2,1-3H3,(H,32,37)(H,31,33,36)/t22-,23+/m0/s1.
What are the key properties of 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(5R)-2-[2-[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 155288197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).