methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C27H29N3O3 — CID 3906780

IUPACmethyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3ccc4ccccc4c3)CC2)C1=O
InChIInChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(24-9-3-2-4-10-24)27(26(29)32)13-15-28(16-14-27)18-21-11-12-22-7-5-6-8-23(22)17-21/h2-12,17H,13-16,18-20H2,1H3
InChIKeyDSEIKQVUTKGLGT-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.65
Rot. Bonds5

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

methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 3906780) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
PubChem CID3906780
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3ccc4ccccc4c3)CC2)C1=O
InChIInChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(24-9-3-2-4-10-24)27(26(29)32)13-15-28(16-14-27)18-21-11-12-22-7-5-6-8-23(22)17-21/h2-12,17H,13-16,18-20H2,1H3
InChIKeyDSEIKQVUTKGLGT-UHFFFAOYSA-N
XLogP3.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 3906780) is methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3ccc4ccccc4c3)CC2)C1=O.
What is the InChIKey of methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is DSEIKQVUTKGLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(24-9-3-2-4-10-24)27(26(29)32)13-15-28(16-14-27)18-21-11-12-22-7-5-6-8-23(22)17-21/h2-12,17H,13-16,18-20H2,1H3.
What are the key properties of methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 443.55 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 3906780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).