(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C20H15N3O3 — CID 170305249

IUPAC(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C1Nc2ccnc3c([C@@H]4Cc5ccccc5CN4C(=O)O)ccc1c23
InChIInChI=1S/C20H15N3O3/c24-19-14-6-5-13(18-17(14)15(22-19)7-8-21-18)16-9-11-3-1-2-4-12(11)10-23(16)20(25)26/h1-8,16H,9-10H2,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyBFAYUISPDAFMOF-INIZCTEOSA-N
MW345.36 g/mol
LogP3.58
Rot. Bonds1

About (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 170305249) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID170305249
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C1Nc2ccnc3c([C@@H]4Cc5ccccc5CN4C(=O)O)ccc1c23
InChIInChI=1S/C20H15N3O3/c24-19-14-6-5-13(18-17(14)15(22-19)7-8-21-18)16-9-11-3-1-2-4-12(11)10-23(16)20(25)26/h1-8,16H,9-10H2,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyBFAYUISPDAFMOF-INIZCTEOSA-N
XLogP3.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 170305249) is (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C1Nc2ccnc3c([C@@H]4Cc5ccccc5CN4C(=O)O)ccc1c23.
What is the InChIKey of (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BFAYUISPDAFMOF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-19-14-6-5-13(18-17(14)15(22-19)7-8-21-18)16-9-11-3-1-2-4-12(11)10-23(16)20(25)26/h1-8,16H,9-10H2,(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 170305249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).