N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide

C20H24N4O5 — CID 11865868

IUPACN-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
SMILESCOc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(C)=O)CN4C(=O)[C@H]32)cc1
InChIInChI=1S/C20H24N4O5/c1-11(25)21-13-9-16-18(26)22-15-7-8-23(17(15)20(28)24(16)10-13)19(27)12-3-5-14(29-2)6-4-12/h3-6,13,15-17H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t13-,15-,16+,17-/m0/s1
InChIKeyNPQXXDAFWXHXIR-LLLHUVSDSA-N
MW400.44 g/mol
LogP-0.49
Rot. Bonds3

About N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide

N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide (PubChem CID 11865868) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
PubChem CID11865868
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
SMILESCOc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(C)=O)CN4C(=O)[C@H]32)cc1
InChIInChI=1S/C20H24N4O5/c1-11(25)21-13-9-16-18(26)22-15-7-8-23(17(15)20(28)24(16)10-13)19(27)12-3-5-14(29-2)6-4-12/h3-6,13,15-17H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t13-,15-,16+,17-/m0/s1
InChIKeyNPQXXDAFWXHXIR-LLLHUVSDSA-N
XLogP-0.49
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide with MolForge

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Related Compounds

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-[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-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
CID 4984065
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-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
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
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
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-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3532943
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 3710053
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
The IUPAC name of 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) is N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide is COc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(C)=O)CN4C(=O)[C@H]32)cc1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
The InChIKey is NPQXXDAFWXHXIR-LLLHUVSDSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-11(25)21-13-9-16-18(26)22-15-7-8-23(17(15)20(28)24(16)10-13)19(27)12-3-5-14(29-2)6-4-12/h3-6,13,15-17H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t13-,15-,16+,17-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide?
N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide has a molecular weight of 400.44 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide is sourced from PubChem (CID 11865868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).