(6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid

C20H22N2O2 — CID 67835774

IUPAC(6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid
SMILESCC[C@@H]1C2c3ccccc3Cc3ccccc3N2CCN1C(=O)O
InChIInChI=1S/C20H22N2O2/c1-2-17-19-16-9-5-3-7-14(16)13-15-8-4-6-10-18(15)21(19)11-12-22(17)20(23)24/h3-10,17,19H,2,11-13H2,1H3,(H,23,24)/t17-,19?/m1/s1
InChIKeyRWTASHKMUHMUFM-DUSLRRAJSA-N
MW322.41 g/mol
LogP3.91
Rot. Bonds1

About (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid

(6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid (PubChem CID 67835774) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid
PubChem CID67835774
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid
SMILESCC[C@@H]1C2c3ccccc3Cc3ccccc3N2CCN1C(=O)O
InChIInChI=1S/C20H22N2O2/c1-2-17-19-16-9-5-3-7-14(16)13-15-8-4-6-10-18(15)21(19)11-12-22(17)20(23)24/h3-10,17,19H,2,11-13H2,1H3,(H,23,24)/t17-,19?/m1/s1
InChIKeyRWTASHKMUHMUFM-DUSLRRAJSA-N
XLogP3.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid?
The IUPAC name of (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid (CID 67835774) is (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid is CC[C@@H]1C2c3ccccc3Cc3ccccc3N2CCN1C(=O)O.
What is the InChIKey of (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid?
The InChIKey is RWTASHKMUHMUFM-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-17-19-16-9-5-3-7-14(16)13-15-8-4-6-10-18(15)21(19)11-12-22(17)20(23)24/h3-10,17,19H,2,11-13H2,1H3,(H,23,24)/t17-,19?/m1/s1.
What are the key properties of (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid?
(6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 67835774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).