2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

C24H24ClN3O7 — CID 10929207

IUPAC2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESO=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIInChI=1S/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)
InChIKeyWBXZCUHXTQVAEZ-UHFFFAOYSA-N
MW501.92 g/mol
LogP2.93
Rot. Bonds5

About 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 10929207) has the molecular formula C24H24ClN3O7 and a molecular weight of 501.92 g/mol. Its IUPAC name is 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID10929207
Molecular FormulaC24H24ClN3O7
Molecular Weight501.92 g/mol
Exact Mass501.13
IUPAC Name2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESO=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIInChI=1S/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)
InChIKeyWBXZCUHXTQVAEZ-UHFFFAOYSA-N
XLogP2.93
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (CID 10929207) is 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is O=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O.
What is the InChIKey of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is WBXZCUHXTQVAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30).
What are the key properties of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 501.92 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 10929207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).