1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione

C33H40N6O4 — CID 162634423

IUPAC1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cnc3ccccc3n2)CCCC1=O
InChIInChI=1S/C33H40N6O4/c1-23(2)15-19-39-22-29(40)37-33(16-7-10-24-9-3-4-11-25(24)33)32(43)34-17-20-38(18-8-14-30(39)41)31(42)28-21-35-26-12-5-6-13-27(26)36-28/h3-6,9,11-13,21,23H,7-8,10,14-20,22H2,1-2H3,(H,34,43)(H,37,40)
InChIKeyWGVSQRITFDKBLK-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.20
Rot. Bonds4

About 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione

1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione (PubChem CID 162634423) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione.

Molecular Properties

Compound Name1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
PubChem CID162634423
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cnc3ccccc3n2)CCCC1=O
InChIInChI=1S/C33H40N6O4/c1-23(2)15-19-39-22-29(40)37-33(16-7-10-24-9-3-4-11-25(24)33)32(43)34-17-20-38(18-8-14-30(39)41)31(42)28-21-35-26-12-5-6-13-27(26)36-28/h3-6,9,11-13,21,23H,7-8,10,14-20,22H2,1-2H3,(H,34,43)(H,37,40)
InChIKeyWGVSQRITFDKBLK-UHFFFAOYSA-N
XLogP3.20
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
The IUPAC name of 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) is 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione.
What is the SMILES notation for 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
The canonical SMILES for 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione is CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cnc3ccccc3n2)CCCC1=O.
What is the InChIKey of 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
The InChIKey is WGVSQRITFDKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-23(2)15-19-39-22-29(40)37-33(16-7-10-24-9-3-4-11-25(24)33)32(43)34-17-20-38(18-8-14-30(39)41)31(42)28-21-35-26-12-5-6-13-27(26)36-28/h3-6,9,11-13,21,23H,7-8,10,14-20,22H2,1-2H3,(H,34,43)(H,37,40).
What are the key properties of 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione has a molecular weight of 584.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-10-(quinoxaline-2-carbonyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione is sourced from PubChem (CID 162634423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).