N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide

C24H30N4O3 — CID 20908960

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
SMILESCC1CC(C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)C1
InChIInChI=1S/C24H30N4O3/c1-17-13-18(2)15-27(14-17)12-6-11-25-22(29)16-28-20-8-3-4-9-21(20)31-23-19(24(28)30)7-5-10-26-23/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,25,29)
InChIKeyHASCTFLMFVWSHY-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.32
Rot. Bonds6

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide (PubChem CID 20908960) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
PubChem CID20908960
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
SMILESCC1CC(C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)C1
InChIInChI=1S/C24H30N4O3/c1-17-13-18(2)15-27(14-17)12-6-11-25-22(29)16-28-20-8-3-4-9-21(20)31-23-19(24(28)30)7-5-10-26-23/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,25,29)
InChIKeyHASCTFLMFVWSHY-UHFFFAOYSA-N
XLogP3.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide (CID 20908960) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide is CC1CC(C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
The InChIKey is HASCTFLMFVWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-13-18(2)15-27(14-17)12-6-11-25-22(29)16-28-20-8-3-4-9-21(20)31-23-19(24(28)30)7-5-10-26-23/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide is sourced from PubChem (CID 20908960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).