11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

C28H39N5O2 — CID 23048776

IUPAC11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCCCCN(CCCC)CCC1CCCN(C(=O)N2c3ccccc3NC(=O)c3cccnc32)C1
InChIInChI=1S/C28H39N5O2/c1-3-5-17-31(18-6-4-2)20-15-22-11-10-19-32(21-22)28(35)33-25-14-8-7-13-24(25)30-27(34)23-12-9-16-29-26(23)33/h7-9,12-14,16,22H,3-6,10-11,15,17-21H2,1-2H3,(H,30,34)
InChIKeyOHNZPUPMDJUGDK-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.91
Rot. Bonds9

About 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 23048776) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID23048776
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCCCCN(CCCC)CCC1CCCN(C(=O)N2c3ccccc3NC(=O)c3cccnc32)C1
InChIInChI=1S/C28H39N5O2/c1-3-5-17-31(18-6-4-2)20-15-22-11-10-19-32(21-22)28(35)33-25-14-8-7-13-24(25)30-27(34)23-12-9-16-29-26(23)33/h7-9,12-14,16,22H,3-6,10-11,15,17-21H2,1-2H3,(H,30,34)
InChIKeyOHNZPUPMDJUGDK-UHFFFAOYSA-N
XLogP5.91
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (CID 23048776) is 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is CCCCN(CCCC)CCC1CCCN(C(=O)N2c3ccccc3NC(=O)c3cccnc32)C1.
What is the InChIKey of 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is OHNZPUPMDJUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-3-5-17-31(18-6-4-2)20-15-22-11-10-19-32(21-22)28(35)33-25-14-8-7-13-24(25)30-27(34)23-12-9-16-29-26(23)33/h7-9,12-14,16,22H,3-6,10-11,15,17-21H2,1-2H3,(H,30,34).
What are the key properties of 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 477.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 23048776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).