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

C21H31N5O6 — CID 11882126

IUPACN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-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)C4CCN(C(C)=O)CC4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29)/t14-,15-,16+,18-/m0/s1
InChIKeyKRGMVSYTWZSWCN-CUSZFKRNSA-N
MW449.51 g/mol
LogP-1.92
Rot. Bonds4

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

N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (PubChem CID 11882126) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-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-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
PubChem CID11882126
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC NameN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-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)C4CCN(C(C)=O)CC4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29)/t14-,15-,16+,18-/m0/s1
InChIKeyKRGMVSYTWZSWCN-CUSZFKRNSA-N
XLogP-1.92
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-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-(1-acetylpiperidine-4-carbonyl)-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-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide (CID 11882126) is N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-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-(1-acetylpiperidine-4-carbonyl)-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-(1-acetylpiperidine-4-carbonyl)-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)C4CCN(C(C)=O)CC4)[C@@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
The InChIKey is KRGMVSYTWZSWCN-CUSZFKRNSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29)/t14-,15-,16+,18-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide?
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide has a molecular weight of 449.51 g/mol, XLogP of -1.92, 4 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)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide is sourced from PubChem (CID 11882126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).