11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid

C20H20N2O2 — CID 12909389

IUPAC11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid
SMILESCN1CCC(=C2c3cc(C(=O)O)ccc3C=Cn3cccc32)CC1
InChIInChI=1S/C20H20N2O2/c1-21-10-6-15(7-11-21)19-17-13-16(20(23)24)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,24)
InChIKeySCWCSJUWIHAFLG-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.66
Rot. Bonds1

About 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid

11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid (PubChem CID 12909389) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid
PubChem CID12909389
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid
SMILESCN1CCC(=C2c3cc(C(=O)O)ccc3C=Cn3cccc32)CC1
InChIInChI=1S/C20H20N2O2/c1-21-10-6-15(7-11-21)19-17-13-16(20(23)24)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,24)
InChIKeySCWCSJUWIHAFLG-UHFFFAOYSA-N
XLogP3.66
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid?
The IUPAC name of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid (CID 12909389) is 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid.
What is the SMILES notation for 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid?
The canonical SMILES for 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid is CN1CCC(=C2c3cc(C(=O)O)ccc3C=Cn3cccc32)CC1.
What is the InChIKey of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid?
The InChIKey is SCWCSJUWIHAFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-21-10-6-15(7-11-21)19-17-13-16(20(23)24)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,24).
What are the key properties of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid?
11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carboxylic acid is sourced from PubChem (CID 12909389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).