(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C20H26N6O2 — CID 153411909

IUPAC(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(C)(C)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C20H26N6O2/c1-20(2,3)23-15-8-7-12-5-4-6-13-9-16(26(17(12)13)19(15)28)18(27)21-10-14-11-22-25-24-14/h4-6,11,15-16,23H,7-10H2,1-3H3,(H,21,27)(H,22,24,25)/t15-,16-/m0/s1
InChIKeyPDINXDZFPKBMHP-HOTGVXAUSA-N
MW382.47 g/mol
LogP1.08
Rot. Bonds4

About (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 153411909) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID153411909
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(C)(C)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C20H26N6O2/c1-20(2,3)23-15-8-7-12-5-4-6-13-9-16(26(17(12)13)19(15)28)18(27)21-10-14-11-22-25-24-14/h4-6,11,15-16,23H,7-10H2,1-3H3,(H,21,27)(H,22,24,25)/t15-,16-/m0/s1
InChIKeyPDINXDZFPKBMHP-HOTGVXAUSA-N
XLogP1.08
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 153411909) is (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC(C)(C)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is PDINXDZFPKBMHP-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-20(2,3)23-15-8-7-12-5-4-6-13-9-16(26(17(12)13)19(15)28)18(27)21-10-14-11-22-25-24-14/h4-6,11,15-16,23H,7-10H2,1-3H3,(H,21,27)(H,22,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 153411909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).