(1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C22H37N3O3 — CID 110199401

IUPAC(1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(=O)N1CCC(CC(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)CC1
InChIInChI=1S/C22H37N3O3/c1-17(26)24-14-10-18(11-15-24)16-21(27)25-13-6-4-3-5-12-23(2)22(28)19-8-7-9-20(19)25/h18-20H,3-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyNZYBJBACBQVFDC-UXHICEINSA-N
MW391.56 g/mol
LogP2.66
Rot. Bonds2

About (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199401) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199401
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name(1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(=O)N1CCC(CC(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)CC1
InChIInChI=1S/C22H37N3O3/c1-17(26)24-14-10-18(11-15-24)16-21(27)25-13-6-4-3-5-12-23(2)22(28)19-8-7-9-20(19)25/h18-20H,3-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyNZYBJBACBQVFDC-UXHICEINSA-N
XLogP2.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Bis(cyclopentylcarbonyl)-2,5-dimethylpiperazine
CID 2932335
(1S,11R)-9-methyl-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199390
(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199397
Cyclopentyl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 39998492
1-Cyclopentanecarbonyl-3-(pyrrolidine-1-carbonyl)piperidine
CID 53015061
(1S,11R)-2-(cyclohexanecarbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199353
1-Cyclopropanecarbonyl-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199360
(1S,11R)-2-(cyclobutanecarbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199361
(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199374
1-(3-Cyclopentylpropanoyl)-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199380
1-(2-Cyclohexylacetyl)-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199385
1-(2-Cyclopentylacetyl)-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199386

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199401) is (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CC(=O)N1CCC(CC(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)CC1.
What is the InChIKey of (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is NZYBJBACBQVFDC-UXHICEINSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-17(26)24-14-10-18(11-15-24)16-21(27)25-13-6-4-3-5-12-23(2)22(28)19-8-7-9-20(19)25/h18-20H,3-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 391.56 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[2-(1-acetylpiperidin-4-yl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).