5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid

C22H23N5O4 — CID 58386480

IUPAC5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)O)c(C#N)cn3)CC1)C(=O)N2
InChIInChI=1S/C22H23N5O4/c1-31-17-2-3-19-14(10-17)4-9-27(22(30)25-19)16-5-7-26(8-6-16)20-11-18(21(28)29)15(12-23)13-24-20/h2-3,10-11,13,16H,4-9H2,1H3,(H,25,30)(H,28,29)
InChIKeyIMBMRAGLYLLTJK-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.72
Rot. Bonds4

About 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid

5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 58386480) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID58386480
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)O)c(C#N)cn3)CC1)C(=O)N2
InChIInChI=1S/C22H23N5O4/c1-31-17-2-3-19-14(10-17)4-9-27(22(30)25-19)16-5-7-26(8-6-16)20-11-18(21(28)29)15(12-23)13-24-20/h2-3,10-11,13,16H,4-9H2,1H3,(H,25,30)(H,28,29)
InChIKeyIMBMRAGLYLLTJK-UHFFFAOYSA-N
XLogP2.72
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid (CID 58386480) is 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)O)c(C#N)cn3)CC1)C(=O)N2.
What is the InChIKey of 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is IMBMRAGLYLLTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-31-17-2-3-19-14(10-17)4-9-27(22(30)25-19)16-5-7-26(8-6-16)20-11-18(21(28)29)15(12-23)13-24-20/h2-3,10-11,13,16H,4-9H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid?
5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 58386480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).