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

C23H29ClN4O3 — CID 159673894

IUPAC8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESCCCCN1C(=O)c2c(nc(OCCC)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O
InChIInChI=1S/C23H29ClN4O3/c1-3-5-12-27-21(29)18-7-6-13-26(18)20-19(22(27)30)28(23(25-20)31-14-4-2)15-16-8-10-17(24)11-9-16/h8-11,18H,3-7,12-15H2,1-2H3
InChIKeyIMIPQYCRFZZMKB-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.12
Rot. Bonds8

About 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-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-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (PubChem CID 159673894) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-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-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
PubChem CID159673894
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESCCCCN1C(=O)c2c(nc(OCCC)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O
InChIInChI=1S/C23H29ClN4O3/c1-3-5-12-27-21(29)18-7-6-13-26(18)20-19(22(27)30)28(23(25-20)31-14-4-2)15-16-8-10-17(24)11-9-16/h8-11,18H,3-7,12-15H2,1-2H3
InChIKeyIMIPQYCRFZZMKB-UHFFFAOYSA-N
XLogP4.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-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-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (CID 159673894) is 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-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-propoxy-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-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is CCCCN1C(=O)c2c(nc(OCCC)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O.
What is the InChIKey of 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The InChIKey is IMIPQYCRFZZMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-3-5-12-27-21(29)18-7-6-13-26(18)20-19(22(27)30)28(23(25-20)31-14-4-2)15-16-8-10-17(24)11-9-16/h8-11,18H,3-7,12-15H2,1-2H3.
What are the key properties of 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-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-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione has a molecular weight of 444.96 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-5-[(4-chlorophenyl)methyl]-4-propoxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 159673894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).