1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione

C21H38N4O2 — CID 56755352

IUPAC1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione
SMILESCN1CCC2(CC1)CN(C(=O)CCC(=O)N1CCCCCC1)CCCN2C
InChIInChI=1S/C21H38N4O2/c1-22-16-10-21(11-17-22)18-25(15-7-12-23(21)2)20(27)9-8-19(26)24-13-5-3-4-6-14-24/h3-18H2,1-2H3
InChIKeyJWAKBHUTYGOWDC-UHFFFAOYSA-N
MW378.56 g/mol
LogP1.80
Rot. Bonds3

About 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione

1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione (PubChem CID 56755352) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione
PubChem CID56755352
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione
SMILESCN1CCC2(CC1)CN(C(=O)CCC(=O)N1CCCCCC1)CCCN2C
InChIInChI=1S/C21H38N4O2/c1-22-16-10-21(11-17-22)18-25(15-7-12-23(21)2)20(27)9-8-19(26)24-13-5-3-4-6-14-24/h3-18H2,1-2H3
InChIKeyJWAKBHUTYGOWDC-UHFFFAOYSA-N
XLogP1.80
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 56740413
1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 56742211
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
2-(4-hydroxy-1-methylpiperidin-4-yl)-1-piperidin-1-ylethanone
CID 175786218
(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 56750719
3-(azocan-1-yl)-1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propan-1-one
CID 50958689
(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 56744173
4-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-oxoethyl]morpholine-3,5-dione
CID 56756430
(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 56756865
(2-amino-4-ethyl-1,3-thiazol-5-yl)-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
CID 56760017
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 107163702
1-(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 118772715

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione (CID 56755352) is 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione is CN1CCC2(CC1)CN(C(=O)CCC(=O)N1CCCCCC1)CCCN2C.
What is the InChIKey of 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione?
The InChIKey is JWAKBHUTYGOWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-22-16-10-21(11-17-22)18-25(15-7-12-23(21)2)20(27)9-8-19(26)24-13-5-3-4-6-14-24/h3-18H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione?
1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione has a molecular weight of 378.56 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)butane-1,4-dione is sourced from PubChem (CID 56755352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).