8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

C25H28ClN5O3 — CID 159673898

IUPAC8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESCCCCN1C(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O
InChIInChI=1S/C25H28ClN5O3/c1-2-3-12-30-23(32)20-7-4-13-29(20)22-21(24(30)33)31(16-17-8-10-18(26)11-9-17)25(28-22)27-15-19-6-5-14-34-19/h5-6,8-11,14,20H,2-4,7,12-13,15-16H2,1H3,(H,27,28)
InChIKeyBZQLFSZZQGQSQR-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.54
Rot. Bonds8

About 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (PubChem CID 159673898) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.

Molecular Properties

Compound Name8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
PubChem CID159673898
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESCCCCN1C(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O
InChIInChI=1S/C25H28ClN5O3/c1-2-3-12-30-23(32)20-7-4-13-29(20)22-21(24(30)33)31(16-17-8-10-18(26)11-9-17)25(28-22)27-15-19-6-5-14-34-19/h5-6,8-11,14,20H,2-4,7,12-13,15-16H2,1H3,(H,27,28)
InChIKeyBZQLFSZZQGQSQR-UHFFFAOYSA-N
XLogP4.54
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione with MolForge

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Related Compounds

(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 158945647
(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 139478314
8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane
CID 158945644
8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 159673896
N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
CID 95791909
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 44777449
(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 1482035
2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 139478331
8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 151691592
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 95074518
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088

Frequently Asked Questions

What is the IUPAC name of 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The IUPAC name of 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (CID 159673898) is 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.
What is the SMILES notation for 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The canonical SMILES for 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is CCCCN1C(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O.
What is the InChIKey of 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The InChIKey is BZQLFSZZQGQSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-2-3-12-30-23(32)20-7-4-13-29(20)22-21(24(30)33)31(16-17-8-10-18(26)11-9-17)25(28-22)27-15-19-6-5-14-34-19/h5-6,8-11,14,20H,2-4,7,12-13,15-16H2,1H3,(H,27,28).
What are the key properties of 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione has a molecular weight of 481.98 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 159673898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).