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

C24H26N4O5S — CID 11865954

IUPACN-[(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
SMILESCOc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccs4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C24H26N4O5S/c1-33-18-6-3-2-5-14(18)11-20(29)25-15-12-17-22(30)26-16-8-9-27(21(16)24(32)28(17)13-15)23(31)19-7-4-10-34-19/h2-7,10,15-17,21H,8-9,11-13H2,1H3,(H,25,29)(H,26,30)/t15-,16-,17+,21-/m0/s1
InChIKeyLUQKHIOYUWQNNN-OPOADAIRSA-N
MW482.56 g/mol
LogP0.80
Rot. Bonds5

About 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

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 (PubChem CID 11865954) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11865954
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-[(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
SMILESCOc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccs4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C24H26N4O5S/c1-33-18-6-3-2-5-14(18)11-20(29)25-15-12-17-22(30)26-16-8-9-27(21(16)24(32)28(17)13-15)23(31)19-7-4-10-34-19/h2-7,10,15-17,21H,8-9,11-13H2,1H3,(H,25,29)(H,26,30)/t15-,16-,17+,21-/m0/s1
InChIKeyLUQKHIOYUWQNNN-OPOADAIRSA-N
XLogP0.80
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
CID 4984065
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-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865976
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
N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide
CID 11865922
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-[(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-(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-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865880
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-[4-(3-fluorobenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-methoxybenzamide
CID 3876270

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccs4)[C@@H]3C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is LUQKHIOYUWQNNN-OPOADAIRSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-33-18-6-3-2-5-14(18)11-20(29)25-15-12-17-22(30)26-16-8-9-27(21(16)24(32)28(17)13-15)23(31)19-7-4-10-34-19/h2-7,10,15-17,21H,8-9,11-13H2,1H3,(H,25,29)(H,26,30)/t15-,16-,17+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.56 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11865954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).