methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C26H29Cl2N3O3 — CID 54321221

IUPACmethyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIInChI=1S/C26H29Cl2N3O3/c1-34-24(32)16-30-17-31(18-5-3-2-4-6-18)26(25(30)33)11-13-29(14-12-26)19-7-8-20-21(15-19)23(28)10-9-22(20)27/h2-6,9-10,19H,7-8,11-17H2,1H3
InChIKeySRUQHVFBSOYGGK-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.16
Rot. Bonds4

About methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 54321221) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
PubChem CID54321221
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.44 g/mol
Exact Mass501.16
IUPAC Namemethyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIInChI=1S/C26H29Cl2N3O3/c1-34-24(32)16-30-17-31(18-5-3-2-4-6-18)26(25(30)33)11-13-29(14-12-26)19-7-8-20-21(15-19)23(28)10-9-22(20)27/h2-6,9-10,19H,7-8,11-17H2,1H3
InChIKeySRUQHVFBSOYGGK-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 54321221) is methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is COC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O.
What is the InChIKey of methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is SRUQHVFBSOYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c1-34-24(32)16-30-17-31(18-5-3-2-4-6-18)26(25(30)33)11-13-29(14-12-26)19-7-8-20-21(15-19)23(28)10-9-22(20)27/h2-6,9-10,19H,7-8,11-17H2,1H3.
What are the key properties of methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 502.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(5,8-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 54321221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).