(6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C25H27ClN4O6 — CID 10918307

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIInChI=1S/C25H27ClN4O6/c1-27-22(31)13-29-15-30(18-5-3-2-4-6-18)25(23(29)32)7-9-28(10-8-25)24(33)34-14-17-11-20-21(12-19(17)26)36-16-35-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,27,31)
InChIKeyMGQWBNMDNGXQQY-UHFFFAOYSA-N
MW514.97 g/mol
LogP2.59
Rot. Bonds5

About (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

(6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 10918307) has the molecular formula C25H27ClN4O6 and a molecular weight of 514.97 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID10918307
Molecular FormulaC25H27ClN4O6
Molecular Weight514.97 g/mol
Exact Mass514.16
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIInChI=1S/C25H27ClN4O6/c1-27-22(31)13-29-15-30(18-5-3-2-4-6-18)25(23(29)32)7-9-28(10-8-25)24(33)34-14-17-11-20-21(12-19(17)26)36-16-35-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,27,31)
InChIKeyMGQWBNMDNGXQQY-UHFFFAOYSA-N
XLogP2.59
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 10918307) is (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MGQWBNMDNGXQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6/c1-27-22(31)13-29-15-30(18-5-3-2-4-6-18)25(23(29)32)7-9-28(10-8-25)24(33)34-14-17-11-20-21(12-19(17)26)36-16-35-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,27,31).
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
(6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 514.97 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 10918307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).