10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

C26H38N4O4 — CID 162631686

IUPAC10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(=O)N1CCCCNC(=O)C2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1
InChIInChI=1S/C26H38N4O4/c1-19(2)12-16-30-17-23(32)28-26(13-8-10-21-9-4-5-11-22(21)26)25(34)27-14-6-7-15-29(20(3)31)18-24(30)33/h4-5,9,11,19H,6-8,10,12-18H2,1-3H3,(H,27,34)(H,28,32)
InChIKeyVORVPRUMJHMPAO-UHFFFAOYSA-N
MW470.61 g/mol
LogP1.97
Rot. Bonds3

About 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (PubChem CID 162631686) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.

Molecular Properties

Compound Name10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
PubChem CID162631686
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(=O)N1CCCCNC(=O)C2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1
InChIInChI=1S/C26H38N4O4/c1-19(2)12-16-30-17-23(32)28-26(13-8-10-21-9-4-5-11-22(21)26)25(34)27-14-6-7-15-29(20(3)31)18-24(30)33/h4-5,9,11,19H,6-8,10,12-18H2,1-3H3,(H,27,34)(H,28,32)
InChIKeyVORVPRUMJHMPAO-UHFFFAOYSA-N
XLogP1.97
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-methylbutyl)-10-(3-phenylprop-2-enoyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
CID 171156698
10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
CID 162636029
10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
CID 162631761
10-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
CID 162629156
10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
CID 162637318
1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
CID 162634423
10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
CID 162629893
(4S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2705993
(4R)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2706127
(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41138995
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 2706180
(3S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702948

Frequently Asked Questions

What is the IUPAC name of 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The IUPAC name of 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (CID 162631686) is 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.
What is the SMILES notation for 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The canonical SMILES for 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is CC(=O)N1CCCCNC(=O)C2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1.
What is the InChIKey of 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The InChIKey is VORVPRUMJHMPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-19(2)12-16-30-17-23(32)28-26(13-8-10-21-9-4-5-11-22(21)26)25(34)27-14-6-7-15-29(20(3)31)18-24(30)33/h4-5,9,11,19H,6-8,10,12-18H2,1-3H3,(H,27,34)(H,28,32).
What are the key properties of 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione has a molecular weight of 470.61 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is sourced from PubChem (CID 162631686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).