N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide

C20H29N5O5 — CID 3295452

IUPACN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
SMILESCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCN(C(C)=O)CC4)C3C(=O)N2C1
InChIInChI=1S/C20H29N5O5/c1-11(26)21-14-9-16-18(28)22-15-5-8-24(17(15)20(30)25(16)10-14)19(29)13-3-6-23(7-4-13)12(2)27/h13-17H,3-10H2,1-2H3,(H,21,26)(H,22,28)
InChIKeyMYDYWLOAMBIRQL-UHFFFAOYSA-N
MW419.48 g/mol
LogP-1.55
Rot. Bonds2

About N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide

N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide (PubChem CID 3295452) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
PubChem CID3295452
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
SMILESCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCN(C(C)=O)CC4)C3C(=O)N2C1
InChIInChI=1S/C20H29N5O5/c1-11(26)21-14-9-16-18(28)22-15-5-8-24(17(15)20(30)25(16)10-14)19(29)13-3-6-23(7-4-13)12(2)27/h13-17H,3-10H2,1-2H3,(H,21,26)(H,22,28)
InChIKeyMYDYWLOAMBIRQL-UHFFFAOYSA-N
XLogP-1.55
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45360795
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360857
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360869
(2S,5aS,8aR)-6-cyclohexyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360873
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361145
methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361167
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360870
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
CID 11882126
3-[(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361096
(2S,5aS,8aR)-1,6-dimethyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361152
methyl 1-[3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361166
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
CID 3318584

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
The IUPAC name of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide (CID 3295452) is N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide.
What is the SMILES notation for N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
The canonical SMILES for N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide is CC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCN(C(C)=O)CC4)C3C(=O)N2C1.
What is the InChIKey of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
The InChIKey is MYDYWLOAMBIRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-11(26)21-14-9-16-18(28)22-15-5-8-24(17(15)20(30)25(16)10-14)19(29)13-3-6-23(7-4-13)12(2)27/h13-17H,3-10H2,1-2H3,(H,21,26)(H,22,28).
What are the key properties of N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide has a molecular weight of 419.48 g/mol, XLogP of -1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide is sourced from PubChem (CID 3295452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).