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

C19H33N3O2 — CID 110194905

IUPACN-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C19H33N3O2/c1-3-18(24)22-13-14-7-5-11-21-12-6-8-15(19(14)21)16(22)9-4-10-17(23)20-2/h14-16,19H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16+,19-/m0/s1
InChIKeyZCOICOFLQQVBKB-MKSNKDDYSA-N
MW335.49 g/mol
LogP2.01
Rot. Bonds5

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

N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194905) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194905
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC NameN-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C19H33N3O2/c1-3-18(24)22-13-14-7-5-11-21-12-6-8-15(19(14)21)16(22)9-4-10-17(23)20-2/h14-16,19H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16+,19-/m0/s1
InChIKeyZCOICOFLQQVBKB-MKSNKDDYSA-N
XLogP2.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.01
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-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194905) is N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-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-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC.
What is the InChIKey of N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is ZCOICOFLQQVBKB-MKSNKDDYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-3-18(24)22-13-14-7-5-11-21-12-6-8-15(19(14)21)16(22)9-4-10-17(23)20-2/h14-16,19H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16+,19-/m0/s1.
What are the key properties of N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-methyl-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 335.49 g/mol, XLogP of 2.01, 5 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-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).