1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C18H34N4O — CID 56875102

IUPAC1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(CCC(=O)N2CCC3(CCNCC3)CC2)CC1
InChIInChI=1S/C18H34N4O/c1-20-10-2-11-21(16-15-20)12-3-17(23)22-13-6-18(7-14-22)4-8-19-9-5-18/h19H,2-16H2,1H3
InChIKeyMIIJCZVAVOFDMP-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.01
Rot. Bonds3

About 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 56875102) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID56875102
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(CCC(=O)N2CCC3(CCNCC3)CC2)CC1
InChIInChI=1S/C18H34N4O/c1-20-10-2-11-21(16-15-20)12-3-17(23)22-13-6-18(7-14-22)4-8-19-9-5-18/h19H,2-16H2,1H3
InChIKeyMIIJCZVAVOFDMP-UHFFFAOYSA-N
XLogP1.01
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 56875102) is 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCCN(CCC(=O)N2CCC3(CCNCC3)CC2)CC1.
What is the InChIKey of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is MIIJCZVAVOFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O/c1-20-10-2-11-21(16-15-20)12-3-17(23)22-13-6-18(7-14-22)4-8-19-9-5-18/h19H,2-16H2,1H3.
What are the key properties of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 322.50 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 56875102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).