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

C33H42N4O4 — CID 171156698

IUPAC7-(3-methylbutyl)-10-(3-phenylprop-2-enoyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)C=Cc2ccccc2)CC1=O
InChIInChI=1S/C33H42N4O4/c1-25(2)18-22-37-23-29(38)35-33(19-10-14-27-13-6-7-15-28(27)33)32(41)34-20-8-9-21-36(24-31(37)40)30(39)17-16-26-11-4-3-5-12-26/h3-7,11-13,15-17,25H,8-10,14,18-24H2,1-2H3,(H,34,41)(H,35,38)
InChIKeyPPTYOCFPJLZKOR-UHFFFAOYSA-N
MW558.72 g/mol
LogP3.66
Rot. Bonds5

About 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

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 (PubChem CID 171156698) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(3-methylbutyl)-10-(3-phenylprop-2-enoyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
PubChem CID171156698
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC Name7-(3-methylbutyl)-10-(3-phenylprop-2-enoyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)C=Cc2ccccc2)CC1=O
InChIInChI=1S/C33H42N4O4/c1-25(2)18-22-37-23-29(38)35-33(19-10-14-27-13-6-7-15-28(27)33)32(41)34-20-8-9-21-36(24-31(37)40)30(39)17-16-26-11-4-3-5-12-26/h3-7,11-13,15-17,25H,8-10,14,18-24H2,1-2H3,(H,34,41)(H,35,38)
InChIKeyPPTYOCFPJLZKOR-UHFFFAOYSA-N
XLogP3.66
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

10-acetyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
CID 162631686
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
(3S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702948
(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 171152086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)C=Cc2ccccc2)CC1=O.
What is the InChIKey of 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?
The InChIKey is PPTYOCFPJLZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-25(2)18-22-37-23-29(38)35-33(19-10-14-27-13-6-7-15-28(27)33)32(41)34-20-8-9-21-36(24-31(37)40)30(39)17-16-26-11-4-3-5-12-26/h3-7,11-13,15-17,25H,8-10,14,18-24H2,1-2H3,(H,34,41)(H,35,38).
What are the key properties of 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?
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 has a molecular weight of 558.72 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171156698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).