13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid

C23H27N3O4 — CID 71285419

IUPAC13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
SMILESCN1CCC[C@@H]2CN(c3ccc4c(c3)CCCc3c-4[nH]c(=O)c(C(=O)O)c3O)C[C@@H]21
InChIInChI=1S/C23H27N3O4/c1-25-9-3-5-14-11-26(12-18(14)25)15-7-8-16-13(10-15)4-2-6-17-20(16)24-22(28)19(21(17)27)23(29)30/h7-8,10,14,18H,2-6,9,11-12H2,1H3,(H,29,30)(H2,24,27,28)/t14-,18+/m1/s1
InChIKeyKTFDATQQTAXKAV-KDOFPFPSSA-N
MW409.49 g/mol
LogP2.46
Rot. Bonds2

About 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid

13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid (PubChem CID 71285419) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
PubChem CID71285419
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
SMILESCN1CCC[C@@H]2CN(c3ccc4c(c3)CCCc3c-4[nH]c(=O)c(C(=O)O)c3O)C[C@@H]21
InChIInChI=1S/C23H27N3O4/c1-25-9-3-5-14-11-26(12-18(14)25)15-7-8-16-13(10-15)4-2-6-17-20(16)24-22(28)19(21(17)27)23(29)30/h7-8,10,14,18H,2-6,9,11-12H2,1H3,(H,29,30)(H2,24,27,28)/t14-,18+/m1/s1
InChIKeyKTFDATQQTAXKAV-KDOFPFPSSA-N
XLogP2.46
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-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 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
The IUPAC name of 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid (CID 71285419) is 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid.
What is the SMILES notation for 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
The canonical SMILES for 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid is CN1CCC[C@@H]2CN(c3ccc4c(c3)CCCc3c-4[nH]c(=O)c(C(=O)O)c3O)C[C@@H]21.
What is the InChIKey of 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
The InChIKey is KTFDATQQTAXKAV-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-25-9-3-5-14-11-26(12-18(14)25)15-7-8-16-13(10-15)4-2-6-17-20(16)24-22(28)19(21(17)27)23(29)30/h7-8,10,14,18H,2-6,9,11-12H2,1H3,(H,29,30)(H2,24,27,28)/t14-,18+/m1/s1.
What are the key properties of 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid is sourced from PubChem (CID 71285419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).