4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide

C24H37N3O — CID 110195689

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCc1ccccc1
InChIInChI=1S/C24H37N3O/c1-26-18-20-10-6-16-27-17-7-11-21(24(20)27)22(26)12-5-13-23(28)25-15-14-19-8-3-2-4-9-19/h2-4,8-9,20-22,24H,5-7,10-18H2,1H3,(H,25,28)/t20-,21+,22+,24-/m0/s1
InChIKeyZREKCJPYTWYWQX-NXYDZRKXSA-N
MW383.58 g/mol
LogP3.32
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide (PubChem CID 110195689) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
PubChem CID110195689
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCc1ccccc1
InChIInChI=1S/C24H37N3O/c1-26-18-20-10-6-16-27-17-7-11-21(24(20)27)22(26)12-5-13-23(28)25-15-14-19-8-3-2-4-9-19/h2-4,8-9,20-22,24H,5-7,10-18H2,1H3,(H,25,28)/t20-,21+,22+,24-/m0/s1
InChIKeyZREKCJPYTWYWQX-NXYDZRKXSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-ethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195693
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-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194887
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 110195906
N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875408
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
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
N-(pyridin-3-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195773
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide (CID 110195689) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide is CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCc1ccccc1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is ZREKCJPYTWYWQX-NXYDZRKXSA-N. The full InChI is InChI=1S/C24H37N3O/c1-26-18-20-10-6-16-27-17-7-11-21(24(20)27)22(26)12-5-13-23(28)25-15-14-19-8-3-2-4-9-19/h2-4,8-9,20-22,24H,5-7,10-18H2,1H3,(H,25,28)/t20-,21+,22+,24-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 383.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 110195689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).