3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C29H36N6O4 — CID 3693321

IUPAC3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4ccccc4C)CC3)C2=O)CC1
InChIInChI=1S/C29H36N6O4/c1-22-8-6-7-11-25(22)30-28(39)33-14-12-29(13-15-33)27(38)34(21-35(29)24-9-4-3-5-10-24)20-26(37)32-18-16-31(17-19-32)23(2)36/h3-11H,12-21H2,1-2H3,(H,30,39)
InChIKeyPOKROEQPKASIPS-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.36
Rot. Bonds4

About 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3693321) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID3693321
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4ccccc4C)CC3)C2=O)CC1
InChIInChI=1S/C29H36N6O4/c1-22-8-6-7-11-25(22)30-28(39)33-14-12-29(13-15-33)27(38)34(21-35(29)24-9-4-3-5-10-24)20-26(37)32-18-16-31(17-19-32)23(2)36/h3-11H,12-21H2,1-2H3,(H,30,39)
InChIKeyPOKROEQPKASIPS-UHFFFAOYSA-N
XLogP2.36
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3522833
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3958901
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-naphthalen-1-yl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5173501
N-(2-ethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 4540647
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3619702
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 5001524
N-(3,5-dimethoxyphenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3993791
N-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771010
3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5100018
N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771974
N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 4295021

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3693321) is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4ccccc4C)CC3)C2=O)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is POKROEQPKASIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-22-8-6-7-11-25(22)30-28(39)33-14-12-29(13-15-33)27(38)34(21-35(29)24-9-4-3-5-10-24)20-26(37)32-18-16-31(17-19-32)23(2)36/h3-11H,12-21H2,1-2H3,(H,30,39).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3693321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).