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

C23H33N5O5 — CID 3673928

IUPACN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC3NC(=O)C4CC(NC(=O)C5CCC5)CN4C(=O)C32)CC1
InChIInChI=1S/C23H33N5O5/c1-13(29)26-8-5-15(6-9-26)22(32)27-10-7-17-19(27)23(33)28-12-16(11-18(28)21(31)25-17)24-20(30)14-3-2-4-14/h14-19H,2-12H2,1H3,(H,24,30)(H,25,31)
InChIKeyDEOQVQMOXQTHRK-UHFFFAOYSA-N
MW459.55 g/mol
LogP-0.77
Rot. Bonds3

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

N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (PubChem CID 3673928) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
PubChem CID3673928
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC3NC(=O)C4CC(NC(=O)C5CCC5)CN4C(=O)C32)CC1
InChIInChI=1S/C23H33N5O5/c1-13(29)26-8-5-15(6-9-26)22(32)27-10-7-17-19(27)23(33)28-12-16(11-18(28)21(31)25-17)24-20(30)14-3-2-4-14/h14-19H,2-12H2,1H3,(H,24,30)(H,25,31)
InChIKeyDEOQVQMOXQTHRK-UHFFFAOYSA-N
XLogP-0.77
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 3295452
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
CID 3318584
N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
CID 3385222
1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
CID 3451940

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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide (CID 3673928) is N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide is CC(=O)N1CCC(C(=O)N2CCC3NC(=O)C4CC(NC(=O)C5CCC5)CN4C(=O)C32)CC1.
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]cyclobutanecarboxamide?
The InChIKey is DEOQVQMOXQTHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-13(29)26-8-5-15(6-9-26)22(32)27-10-7-17-19(27)23(33)28-12-16(11-18(28)21(31)25-17)24-20(30)14-3-2-4-14/h14-19H,2-12H2,1H3,(H,24,30)(H,25,31).
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]cyclobutanecarboxamide?
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide has a molecular weight of 459.55 g/mol, XLogP of -0.77, 3 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]cyclobutanecarboxamide is sourced from PubChem (CID 3673928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).