4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

C28H41N3O4 — CID 110875339

IUPAC4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCOc1cccc(CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)N2CCOCC2)c1
InChIInChI=1S/C28H41N3O4/c1-34-23-8-2-6-21(18-23)19-27(33)31-20-22-7-4-12-30-13-5-9-24(28(22)30)25(31)10-3-11-26(32)29-14-16-35-17-15-29/h2,6,8,18,22,24-25,28H,3-5,7,9-17,19-20H2,1H3/t22-,24+,25+,28-/m0/s1
InChIKeyLLLZVDLJNBQGII-KKMWARJNSA-N
MW483.65 g/mol
LogP2.97
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 110875339) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID110875339
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Name4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCOc1cccc(CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)N2CCOCC2)c1
InChIInChI=1S/C28H41N3O4/c1-34-23-8-2-6-21(18-23)19-27(33)31-20-22-7-4-12-30-13-5-9-24(28(22)30)25(31)10-3-11-26(32)29-14-16-35-17-15-29/h2,6,8,18,22,24-25,28H,3-5,7,9-17,19-20H2,1H3/t22-,24+,25+,28-/m0/s1
InChIKeyLLLZVDLJNBQGII-KKMWARJNSA-N
XLogP2.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one with MolForge

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Related Compounds

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
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
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
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-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-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
4-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119306920
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
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
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (CID 110875339) is 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is COc1cccc(CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is LLLZVDLJNBQGII-KKMWARJNSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-34-23-8-2-6-21(18-23)19-27(33)31-20-22-7-4-12-30-13-5-9-24(28(22)30)25(31)10-3-11-26(32)29-14-16-35-17-15-29/h2,6,8,18,22,24-25,28H,3-5,7,9-17,19-20H2,1H3/t22-,24+,25+,28-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 483.65 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 110875339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).