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

C34H41ClN4O6 — CID 162629156

IUPAC10-(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
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCCCNC(=O)C4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)oc12
InChIInChI=1S/C34H41ClN4O6/c1-22(2)12-16-38-20-29(40)37-34(13-8-10-23-9-4-5-11-26(23)34)33(43)36-14-6-7-15-39(21-30(38)41)32(42)28-18-24-17-25(35)19-27(44-3)31(24)45-28/h4-5,9,11,17-19,22H,6-8,10,12-16,20-21H2,1-3H3,(H,36,43)(H,37,40)
InChIKeyWDWWNPWSELIQTP-UHFFFAOYSA-N
MW637.18 g/mol
LogP4.67
Rot. Bonds5

About 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

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 (PubChem CID 162629156) has the molecular formula C34H41ClN4O6 and a molecular weight of 637.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID162629156
Molecular FormulaC34H41ClN4O6
Molecular Weight637.18 g/mol
Exact Mass636.27
IUPAC Name10-(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
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCCCNC(=O)C4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)oc12
InChIInChI=1S/C34H41ClN4O6/c1-22(2)12-16-38-20-29(40)37-34(13-8-10-23-9-4-5-11-26(23)34)33(43)36-14-6-7-15-39(21-30(38)41)32(42)28-18-24-17-25(35)19-27(44-3)31(24)45-28/h4-5,9,11,17-19,22H,6-8,10,12-16,20-21H2,1-3H3,(H,36,43)(H,37,40)
InChIKeyWDWWNPWSELIQTP-UHFFFAOYSA-N
XLogP4.67
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.18
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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-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
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
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
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95711013
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56886908
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96580239
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138384271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Cl)cc2cc(C(=O)N3CCCCNC(=O)C4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)oc12.
What is the InChIKey of 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?
The InChIKey is WDWWNPWSELIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O6/c1-22(2)12-16-38-20-29(40)37-34(13-8-10-23-9-4-5-11-26(23)34)33(43)36-14-6-7-15-39(21-30(38)41)32(42)28-18-24-17-25(35)19-27(44-3)31(24)45-28/h4-5,9,11,17-19,22H,6-8,10,12-16,20-21H2,1-3H3,(H,36,43)(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 637.18 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162629156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).