4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

C29H44N4O2 — CID 110195911

IUPAC4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)N1CCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)CC1
InChIInChI=1S/C29H44N4O2/c1-22(2)30-17-19-31(20-18-30)27(34)14-6-13-26-25-12-8-16-32-15-7-11-24(28(25)32)21-33(26)29(35)23-9-4-3-5-10-23/h3-5,9-10,22,24-26,28H,6-8,11-21H2,1-2H3/t24-,25+,26+,28-/m0/s1
InChIKeyAPQNZPPRBWESMY-NLFSJDMNSA-N
MW480.70 g/mol
LogP3.72
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 110195911) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
PubChem CID110195911
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)N1CCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)CC1
InChIInChI=1S/C29H44N4O2/c1-22(2)30-17-19-31(20-18-30)27(34)14-6-13-26-25-12-8-16-32-15-7-11-24(28(25)32)21-33(26)29(35)23-9-4-3-5-10-23/h3-5,9-10,22,24-26,28H,6-8,11-21H2,1-2H3/t24-,25+,26+,28-/m0/s1
InChIKeyAPQNZPPRBWESMY-NLFSJDMNSA-N
XLogP3.72
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 110195917
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
1-(4-phenylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875560
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
CID 110875352
1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875564
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 110195806
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
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
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 110195884
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194870
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-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (CID 110195911) is 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is CC(C)N1CCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is APQNZPPRBWESMY-NLFSJDMNSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-22(2)30-17-19-31(20-18-30)27(34)14-6-13-26-25-12-8-16-32-15-7-11-24(28(25)32)21-33(26)29(35)23-9-4-3-5-10-23/h3-5,9-10,22,24-26,28H,6-8,11-21H2,1-2H3/t24-,25+,26+,28-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 480.70 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 110195911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).