N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide

C19H28N4O5 — CID 3810932

IUPACN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCC4)CN3C(=O)C21
InChIInChI=1S/C19H28N4O5/c1-28-10-15(24)22-7-6-13-16(22)19(27)23-9-12(8-14(23)18(26)21-13)20-17(25)11-4-2-3-5-11/h11-14,16H,2-10H2,1H3,(H,20,25)(H,21,26)
InChIKeyDWCRYRWRNMACPR-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.99
Rot. Bonds4

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

N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide (PubChem CID 3810932) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
PubChem CID3810932
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC NameN-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
SMILESCOCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCC4)CN3C(=O)C21
InChIInChI=1S/C19H28N4O5/c1-28-10-15(24)22-7-6-13-16(22)19(27)23-9-12(8-14(23)18(26)21-13)20-17(25)11-4-2-3-5-11/h11-14,16H,2-10H2,1H3,(H,20,25)(H,21,26)
InChIKeyDWCRYRWRNMACPR-UHFFFAOYSA-N
XLogP-0.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide?
The IUPAC name of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide (CID 3810932) is N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide is COCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCC4)CN3C(=O)C21.
What is the InChIKey of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide?
The InChIKey is DWCRYRWRNMACPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-28-10-15(24)22-7-6-13-16(22)19(27)23-9-12(8-14(23)18(26)21-13)20-17(25)11-4-2-3-5-11/h11-14,16H,2-10H2,1H3,(H,20,25)(H,21,26).
What are the key properties of N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide?
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide has a molecular weight of 392.46 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide is sourced from PubChem (CID 3810932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).