(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid

C22H25N3O3 — CID 22880167

IUPAC(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCCN2C(=O)c3ccccc3Nc3ccccc32)C1
InChIInChI=1S/C22H25N3O3/c26-21-17-8-1-2-9-18(17)23-19-10-3-4-11-20(19)25(21)14-6-13-24-12-5-7-16(15-24)22(27)28/h1-4,8-11,16,23H,5-7,12-15H2,(H,27,28)/t16-/m1/s1
InChIKeyWVPAKESSVADVPZ-MRXNPFEDSA-N
MW379.46 g/mol
LogP3.58
Rot. Bonds5

About (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid

(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 22880167) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid
PubChem CID22880167
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCCN2C(=O)c3ccccc3Nc3ccccc32)C1
InChIInChI=1S/C22H25N3O3/c26-21-17-8-1-2-9-18(17)23-19-10-3-4-11-20(19)25(21)14-6-13-24-12-5-7-16(15-24)22(27)28/h1-4,8-11,16,23H,5-7,12-15H2,(H,27,28)/t16-/m1/s1
InChIKeyWVPAKESSVADVPZ-MRXNPFEDSA-N
XLogP3.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid (CID 22880167) is (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCCN2C(=O)c3ccccc3Nc3ccccc32)C1.
What is the InChIKey of (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is WVPAKESSVADVPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21-17-8-1-2-9-18(17)23-19-10-3-4-11-20(19)25(21)14-6-13-24-12-5-7-16(15-24)22(27)28/h1-4,8-11,16,23H,5-7,12-15H2,(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid?
(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22880167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).