2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid

C17H29N3O3 — CID 90921756

IUPAC2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCC1(C)CNCCN(C(=O)C2CC3(CCN(C(=O)O)CC3)C2)C1
InChIInChI=1S/C17H29N3O3/c1-16(2)11-18-5-8-20(12-16)14(21)13-9-17(10-13)3-6-19(7-4-17)15(22)23/h13,18H,3-12H2,1-2H3,(H,22,23)
InChIKeyPMXZMSRDEGIBQY-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.61
Rot. Bonds1

About 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid

2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 90921756) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID90921756
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCC1(C)CNCCN(C(=O)C2CC3(CCN(C(=O)O)CC3)C2)C1
InChIInChI=1S/C17H29N3O3/c1-16(2)11-18-5-8-20(12-16)14(21)13-9-17(10-13)3-6-19(7-4-17)15(22)23/h13,18H,3-12H2,1-2H3,(H,22,23)
InChIKeyPMXZMSRDEGIBQY-UHFFFAOYSA-N
XLogP1.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid with MolForge

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Related Compounds

(6-methyl-6-azaspiro[3.4]octan-2-yl)-piperazin-1-ylmethanone
CID 156836708
3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66701088
cyclobutyl(2,9-diazaspiro[4.5]decan-2-yl)methanone
CID 134068804
4-(cyclopropanecarbonyl)piperazine-1-carboxylic acid;cyclopropyl(piperazin-1-yl)methanone
CID 175756843
(5S)-2,9-diazaspiro[4.5]decane-2-carboxylic acid
CID 99185249
2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 90973714
(3,3-dimethylpyrrolidin-1-yl)-(1-methylazetidin-3-yl)methanone;ethane
CID 144942313
cyclobutyl(2,8-diazaspiro[4.5]decan-8-yl)methanone
CID 83708252
azetidin-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 50951587
(3,3-difluorocyclopentyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 114189006
(2R,3S)-3-fluoro-2-methyl-8-azaspiro[4.5]decane-8-carboxylic acid
CID 146500878
6-azaspiro[3.4]octan-6-yl(azetidin-3-yl)methanone
CID 131185783

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid (CID 90921756) is 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid is CC1(C)CNCCN(C(=O)C2CC3(CCN(C(=O)O)CC3)C2)C1.
What is the InChIKey of 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is PMXZMSRDEGIBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2)11-18-5-8-20(12-16)14(21)13-9-17(10-13)3-6-19(7-4-17)15(22)23/h13,18H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid?
2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 90921756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).