3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide

C21H30N4O — CID 143987260

IUPAC3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide
SMILESCCC(CC(N)=O)N1CCCN(C2=c3ncccc3=CC=C(C)C2)CC1
InChIInChI=1S/C21H30N4O/c1-3-18(15-20(22)26)24-10-5-11-25(13-12-24)19-14-16(2)7-8-17-6-4-9-23-21(17)19/h4,6-9,18H,3,5,10-15H2,1-2H3,(H2,22,26)
InChIKeyUITJHHXIPCIRFH-UHFFFAOYSA-N
MW354.50 g/mol
LogP0.98
Rot. Bonds5

About 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide

3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide (PubChem CID 143987260) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide.

Molecular Properties

Compound Name3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide
PubChem CID143987260
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide
SMILESCCC(CC(N)=O)N1CCCN(C2=c3ncccc3=CC=C(C)C2)CC1
InChIInChI=1S/C21H30N4O/c1-3-18(15-20(22)26)24-10-5-11-25(13-12-24)19-14-16(2)7-8-17-6-4-9-23-21(17)19/h4,6-9,18H,3,5,10-15H2,1-2H3,(H2,22,26)
InChIKeyUITJHHXIPCIRFH-UHFFFAOYSA-N
XLogP0.98
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanoylazanide;rubidium(1+)
CID 143987259

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide?
The IUPAC name of 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide (CID 143987260) is 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide.
What is the SMILES notation for 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide?
The canonical SMILES for 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide is CCC(CC(N)=O)N1CCCN(C2=c3ncccc3=CC=C(C)C2)CC1.
What is the InChIKey of 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide?
The InChIKey is UITJHHXIPCIRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-18(15-20(22)26)24-10-5-11-25(13-12-24)19-14-16(2)7-8-17-6-4-9-23-21(17)19/h4,6-9,18H,3,5,10-15H2,1-2H3,(H2,22,26).
What are the key properties of 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide?
3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide has a molecular weight of 354.50 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentanamide is sourced from PubChem (CID 143987260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).