N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C21H37N3O2 — CID 110194896

IUPACN-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CC(C)C)[C@@H]23
InChIInChI=1S/C21H37N3O2/c1-15(2)13-20(26)24-14-16-7-5-11-23-12-6-8-17(21(16)23)18(24)9-4-10-19(25)22-3/h15-18,21H,4-14H2,1-3H3,(H,22,25)/t16-,17+,18+,21-/m0/s1
InChIKeyMSAUCDYRJYIFDI-OOSNJVJTSA-N
MW363.55 g/mol
LogP2.65
Rot. Bonds6

About N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194896) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194896
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC NameN-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CC(C)C)[C@@H]23
InChIInChI=1S/C21H37N3O2/c1-15(2)13-20(26)24-14-16-7-5-11-23-12-6-8-17(21(16)23)18(24)9-4-10-19(25)22-3/h15-18,21H,4-14H2,1-3H3,(H,22,25)/t16-,17+,18+,21-/m0/s1
InChIKeyMSAUCDYRJYIFDI-OOSNJVJTSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194896) is N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CC(C)C)[C@@H]23.
What is the InChIKey of N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is MSAUCDYRJYIFDI-OOSNJVJTSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-15(2)13-20(26)24-14-16-7-5-11-23-12-6-8-17(21(16)23)18(24)9-4-10-19(25)22-3/h15-18,21H,4-14H2,1-3H3,(H,22,25)/t16-,17+,18+,21-/m0/s1.
What are the key properties of N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 363.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).