(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid

C18H19N3O3 — CID 70043554

IUPAC(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c2n1-c1ccccc1C(=O)N1CCC[C@@H]21
InChIInChI=1S/C18H19N3O3/c1-10(2)16-19-14(18(23)24)15-13-8-5-9-20(13)17(22)11-6-3-4-7-12(11)21(15)16/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyYGWICFDCHPTTHF-ZDUSSCGKSA-N
MW325.37 g/mol
LogP2.98
Rot. Bonds2

About (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid

(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid (PubChem CID 70043554) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
PubChem CID70043554
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c2n1-c1ccccc1C(=O)N1CCC[C@@H]21
InChIInChI=1S/C18H19N3O3/c1-10(2)16-19-14(18(23)24)15-13-8-5-9-20(13)17(22)11-6-3-4-7-12(11)21(15)16/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyYGWICFDCHPTTHF-ZDUSSCGKSA-N
XLogP2.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
The IUPAC name of (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid (CID 70043554) is (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid.
What is the SMILES notation for (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
The canonical SMILES for (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid is CC(C)c1nc(C(=O)O)c2n1-c1ccccc1C(=O)N1CCC[C@@H]21.
What is the InChIKey of (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
The InChIKey is YGWICFDCHPTTHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-10(2)16-19-14(18(23)24)15-13-8-5-9-20(13)17(22)11-6-3-4-7-12(11)21(15)16/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid is sourced from PubChem (CID 70043554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).