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

C25H37N5O5 — CID 3708124

IUPACN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC3NC(=O)C4CC(NC(=O)C5CCCCC5)CN4C(=O)C32)CC1
InChIInChI=1S/C25H37N5O5/c1-15(31)28-10-7-17(8-11-28)24(34)29-12-9-19-21(29)25(35)30-14-18(13-20(30)23(33)27-19)26-22(32)16-5-3-2-4-6-16/h16-21H,2-14H2,1H3,(H,26,32)(H,27,33)
InChIKeyHGHHGHXWFOKPLB-UHFFFAOYSA-N
MW487.60 g/mol
LogP0.01
Rot. Bonds3

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

N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide (PubChem CID 3708124) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 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]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
PubChem CID3708124
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC NameN-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC3NC(=O)C4CC(NC(=O)C5CCCCC5)CN4C(=O)C32)CC1
InChIInChI=1S/C25H37N5O5/c1-15(31)28-10-7-17(8-11-28)24(34)29-12-9-19-21(29)25(35)30-14-18(13-20(30)23(33)27-19)26-22(32)16-5-3-2-4-6-16/h16-21H,2-14H2,1H3,(H,26,32)(H,27,33)
InChIKeyHGHHGHXWFOKPLB-UHFFFAOYSA-N
XLogP0.01
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
CID 90654389
(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
CID 90654390
(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-cyclohexyl-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 45361149
N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide
CID 22972781
(2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide
CID 59040911
N-[1-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylcarbamoyl)pyrrolidin-1-yl]-4-amino-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 140461742
N-[1-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-ylcarbamoyl)pyrrolidin-1-yl]-4-amino-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 140461750
(1R,2S,5S)-N-[4-amino-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169965794
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-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
CID 3673928

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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide (CID 3708124) is N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide is CC(=O)N1CCC(C(=O)N2CCC3NC(=O)C4CC(NC(=O)C5CCCCC5)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]cyclohexanecarboxamide?
The InChIKey is HGHHGHXWFOKPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-15(31)28-10-7-17(8-11-28)24(34)29-12-9-19-21(29)25(35)30-14-18(13-20(30)23(33)27-19)26-22(32)16-5-3-2-4-6-16/h16-21H,2-14H2,1H3,(H,26,32)(H,27,33).
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]cyclohexanecarboxamide?
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide has a molecular weight of 487.60 g/mol, XLogP of 0.01, 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]cyclohexanecarboxamide is sourced from PubChem (CID 3708124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).