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

C17H24N4O5 — CID 11865910

IUPACN-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CC4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C17H24N4O5/c1-26-8-13(22)18-10-6-12-15(23)19-11-4-5-20(16(24)9-2-3-9)14(11)17(25)21(12)7-10/h9-12,14H,2-8H2,1H3,(H,18,22)(H,19,23)/t10-,11-,12+,14-/m0/s1
InChIKeyOVLVWOOTJXYMJT-FMSGJZPZSA-N
MW364.40 g/mol
LogP-1.77
Rot. Bonds4

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

N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (PubChem CID 11865910) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
PubChem CID11865910
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC NameN-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CC4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C17H24N4O5/c1-26-8-13(22)18-10-6-12-15(23)19-11-4-5-20(16(24)9-2-3-9)14(11)17(25)21(12)7-10/h9-12,14H,2-8H2,1H3,(H,18,22)(H,19,23)/t10-,11-,12+,14-/m0/s1
InChIKeyOVLVWOOTJXYMJT-FMSGJZPZSA-N
XLogP-1.77
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (CID 11865910) is N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CC4)[C@@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The InChIKey is OVLVWOOTJXYMJT-FMSGJZPZSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-26-8-13(22)18-10-6-12-15(23)19-11-4-5-20(16(24)9-2-3-9)14(11)17(25)21(12)7-10/h9-12,14H,2-8H2,1H3,(H,18,22)(H,19,23)/t10-,11-,12+,14-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide has a molecular weight of 364.40 g/mol, XLogP of -1.77, 4 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-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide is sourced from PubChem (CID 11865910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).