5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C19H27N5O2 — CID 175699712

IUPAC5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCc1cc2nc3c(c(=O)n2[nH]1)CN(C[C@H]1CCCN1C(C)(C)C)C3=O
InChIInChI=1S/C19H27N5O2/c1-5-12-9-15-20-16-14(17(25)24(15)21-12)11-22(18(16)26)10-13-7-6-8-23(13)19(2,3)4/h9,13,21H,5-8,10-11H2,1-4H3/t13-/m1/s1
InChIKeyNWFRKGKJOCSCES-CYBMUJFWSA-N
MW357.46 g/mol
LogP1.80
Rot. Bonds3

About 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 175699712) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID175699712
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCc1cc2nc3c(c(=O)n2[nH]1)CN(C[C@H]1CCCN1C(C)(C)C)C3=O
InChIInChI=1S/C19H27N5O2/c1-5-12-9-15-20-16-14(17(25)24(15)21-12)11-22(18(16)26)10-13-7-6-8-23(13)19(2,3)4/h9,13,21H,5-8,10-11H2,1-4H3/t13-/m1/s1
InChIKeyNWFRKGKJOCSCES-CYBMUJFWSA-N
XLogP1.80
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 175699712) is 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CCc1cc2nc3c(c(=O)n2[nH]1)CN(C[C@H]1CCCN1C(C)(C)C)C3=O.
What is the InChIKey of 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is NWFRKGKJOCSCES-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-12-9-15-20-16-14(17(25)24(15)21-12)11-22(18(16)26)10-13-7-6-8-23(13)19(2,3)4/h9,13,21H,5-8,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 357.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-tert-butylpyrrolidin-2-yl]methyl]-11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 175699712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).