1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H33N5O2 — CID 72933471

IUPAC1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCCN(CC(=O)N2CCN(C)C3(CCNC(=O)CC3)C2)CC1
InChIInChI=1S/C18H33N5O2/c1-20-8-3-9-22(12-10-20)14-17(25)23-13-11-21(2)18(15-23)5-4-16(24)19-7-6-18/h3-15H2,1-2H3,(H,19,24)
InChIKeyRYBAIIGILNUNOR-UHFFFAOYSA-N
MW351.50 g/mol
LogP-0.56
Rot. Bonds2

About 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72933471) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72933471
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCCN(CC(=O)N2CCN(C)C3(CCNC(=O)CC3)C2)CC1
InChIInChI=1S/C18H33N5O2/c1-20-8-3-9-22(12-10-20)14-17(25)23-13-11-21(2)18(15-23)5-4-16(24)19-7-6-18/h3-15H2,1-2H3,(H,19,24)
InChIKeyRYBAIIGILNUNOR-UHFFFAOYSA-N
XLogP-0.56
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72933471) is 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCCN(CC(=O)N2CCN(C)C3(CCNC(=O)CC3)C2)CC1.
What is the InChIKey of 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is RYBAIIGILNUNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-20-8-3-9-22(12-10-20)14-17(25)23-13-11-21(2)18(15-23)5-4-16(24)19-7-6-18/h3-15H2,1-2H3,(H,19,24).
What are the key properties of 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 351.50 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72933471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).