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

C26H28N4O5 — CID 4984065

IUPACN-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)NC1CC2C(=O)NC3CCN(C(=O)c4ccccc4)C3C(=O)N2C1
InChIInChI=1S/C26H28N4O5/c1-35-21-10-6-5-9-17(21)13-22(31)27-18-14-20-24(32)28-19-11-12-29(23(19)26(34)30(20)15-18)25(33)16-7-3-2-4-8-16/h2-10,18-20,23H,11-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyYIINTZWUFQLXHK-UHFFFAOYSA-N
MW476.53 g/mol
LogP0.74
Rot. Bonds5

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

N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide (PubChem CID 4984065) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
PubChem CID4984065
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)NC1CC2C(=O)NC3CCN(C(=O)c4ccccc4)C3C(=O)N2C1
InChIInChI=1S/C26H28N4O5/c1-35-21-10-6-5-9-17(21)13-22(31)27-18-14-20-24(32)28-19-11-12-29(23(19)26(34)30(20)15-18)25(33)16-7-3-2-4-8-16/h2-10,18-20,23H,11-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyYIINTZWUFQLXHK-UHFFFAOYSA-N
XLogP0.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,7S,10R,12S)-2,9-dioxo-4-(thiophene-2-carbonyl)-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
CID 11865954
N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
CID 11882130
N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 3667549
N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 11865868
N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
CID 3334015
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865880
N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
CID 11865917
N-[4-(3-fluorobenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-methoxybenzamide
CID 3876270
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 5178152
N-[(3S,7S,10R,12S)-4-(2,5-dimethylbenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865979
3-chloro-4-fluoro-N-[(3S,7S,10R,12S)-4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865945
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide (CID 4984065) is N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)NC1CC2C(=O)NC3CCN(C(=O)c4ccccc4)C3C(=O)N2C1.
What is the InChIKey of N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide?
The InChIKey is YIINTZWUFQLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-35-21-10-6-5-9-17(21)13-22(31)27-18-14-20-24(32)28-19-11-12-29(23(19)26(34)30(20)15-18)25(33)16-7-3-2-4-8-16/h2-10,18-20,23H,11-15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide?
N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide has a molecular weight of 476.53 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 4984065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).