2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C22H31N5O3 — CID 26134300

IUPAC2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESCCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccc3c(c1)CCCN3C)CC2
InChIInChI=1S/C22H31N5O3/c1-3-27-21(30)26(15-19(23)28)20(29)22(27)8-11-25(12-9-22)14-16-6-7-18-17(13-16)5-4-10-24(18)2/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H2,23,28)
InChIKeyVHECUGSZSKAZNU-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.17
Rot. Bonds5

About 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 26134300) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
PubChem CID26134300
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESCCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccc3c(c1)CCCN3C)CC2
InChIInChI=1S/C22H31N5O3/c1-3-27-21(30)26(15-19(23)28)20(29)22(27)8-11-25(12-9-22)14-16-6-7-18-17(13-16)5-4-10-24(18)2/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H2,23,28)
InChIKeyVHECUGSZSKAZNU-UHFFFAOYSA-N
XLogP1.17
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 26134300) is 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccc3c(c1)CCCN3C)CC2.
What is the InChIKey of 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is VHECUGSZSKAZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-27-21(30)26(15-19(23)28)20(29)22(27)8-11-25(12-9-22)14-16-6-7-18-17(13-16)5-4-10-24(18)2/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H2,23,28).
What are the key properties of 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 26134300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).