4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide

C24H40N4O3 — CID 110195789

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCCC1=O
InChIInChI=1S/C24H40N4O3/c1-18(29)28-17-19-7-3-14-27-15-4-8-20(24(19)27)21(28)9-2-10-22(30)25-12-6-16-26-13-5-11-23(26)31/h19-21,24H,2-17H2,1H3,(H,25,30)/t19-,20+,21+,24-/m0/s1
InChIKeyJOUDHZMGSIOIKY-BLRYILKCSA-N
MW432.61 g/mol
LogP2.01
Rot. Bonds8

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide (PubChem CID 110195789) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
PubChem CID110195789
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCCC1=O
InChIInChI=1S/C24H40N4O3/c1-18(29)28-17-19-7-3-14-27-15-4-8-20(24(19)27)21(28)9-2-10-22(30)25-12-6-16-26-13-5-11-23(26)31/h19-21,24H,2-17H2,1H3,(H,25,30)/t19-,20+,21+,24-/m0/s1
InChIKeyJOUDHZMGSIOIKY-BLRYILKCSA-N
XLogP2.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide with MolForge

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Related Compounds

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819
4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573353
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]butanamide
CID 110195842
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 110195812
N-ethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195693
methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
CID 110194916
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 110195751
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 110195792
methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 134151440
7-amino-N-[3-(2-oxopyrrolidin-1-yl)propyl]heptanamide
CID 119671569

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide (CID 110195789) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCCC1=O.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide?
The InChIKey is JOUDHZMGSIOIKY-BLRYILKCSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-18(29)28-17-19-7-3-14-27-15-4-8-20(24(19)27)21(28)9-2-10-22(30)25-12-6-16-26-13-5-11-23(26)31/h19-21,24H,2-17H2,1H3,(H,25,30)/t19-,20+,21+,24-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide has a molecular weight of 432.61 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide is sourced from PubChem (CID 110195789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).