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

C23H34N4O2 — CID 110195798

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCc1ccccn1
InChIInChI=1S/C23H34N4O2/c1-17(28)27-16-18-7-5-13-26-14-6-9-20(23(18)26)21(27)10-4-11-22(29)25-15-19-8-2-3-12-24-19/h2-3,8,12,18,20-21,23H,4-7,9-11,13-16H2,1H3,(H,25,29)/t18-,20+,21+,23-/m0/s1
InChIKeyYXZXJKBOKGGLEU-NQAVQENRSA-N
MW398.55 g/mol
LogP2.59
Rot. Bonds6

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 110195798) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 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-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
PubChem CID110195798
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCc1ccccn1
InChIInChI=1S/C23H34N4O2/c1-17(28)27-16-18-7-5-13-26-14-6-9-20(23(18)26)21(27)10-4-11-22(29)25-15-19-8-2-3-12-24-19/h2-3,8,12,18,20-21,23H,4-7,9-11,13-16H2,1H3,(H,25,29)/t18-,20+,21+,23-/m0/s1
InChIKeyYXZXJKBOKGGLEU-NQAVQENRSA-N
XLogP2.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
2-[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 56803059
2-(3-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108999232
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
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
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,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 110195913
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 95626153
2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110851953

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-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide (CID 110195798) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCc1ccccn1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is YXZXJKBOKGGLEU-NQAVQENRSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-17(28)27-16-18-7-5-13-26-14-6-9-20(23(18)26)21(27)10-4-11-22(29)25-15-19-8-2-3-12-24-19/h2-3,8,12,18,20-21,23H,4-7,9-11,13-16H2,1H3,(H,25,29)/t18-,20+,21+,23-/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-(pyridin-2-ylmethyl)butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 398.55 g/mol, XLogP of 2.59, 6 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-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 110195798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).