(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C24H24N8O2 — CID 67987078

IUPAC(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC(C)(C)c1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1
InChIInChI=1S/C24H24N8O2/c1-24(2,3)21-14-31(29-27-21)22-7-5-16(12-25-22)15-4-6-18-17(10-15)11-19-20(34-23(33)32(18)19)13-30-9-8-26-28-30/h4-10,12,14,19-20H,11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyNOHDWTNGPBVFMY-PMACEKPBSA-N
MW456.51 g/mol
LogP3.17
Rot. Bonds4

About (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67987078) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67987078
Molecular FormulaC24H24N8O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC(C)(C)c1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1
InChIInChI=1S/C24H24N8O2/c1-24(2,3)21-14-31(29-27-21)22-7-5-16(12-25-22)15-4-6-18-17(10-15)11-19-20(34-23(33)32(18)19)13-30-9-8-26-28-30/h4-10,12,14,19-20H,11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyNOHDWTNGPBVFMY-PMACEKPBSA-N
XLogP3.17
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Related Compounds

6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473
2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile
CID 91310094
(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241328
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994
disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 59243424
(3S,3aS)-6-(1-oxothian-4-yl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969993
(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71681544
(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064240
N-[[(3S,3aR)-6-[6-(2,4-dimethylimidazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 59243357
(3R)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide
CID 25065057
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987139
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91162427

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67987078) is (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is CC(C)(C)c1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.
What is the InChIKey of (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is NOHDWTNGPBVFMY-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-24(2,3)21-14-31(29-27-21)22-7-5-16(12-25-22)15-4-6-18-17(10-15)11-19-20(34-23(33)32(18)19)13-30-9-8-26-28-30/h4-10,12,14,19-20H,11,13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 456.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67987078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).