(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C21H35N3O3 — CID 110201208

IUPAC(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(=O)N1CCC(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C21H35N3O3/c1-16(25)23-14-10-17(11-15-23)21(27)24-13-7-3-2-6-12-22-20(26)18-8-4-5-9-19(18)24/h17-19H,2-15H2,1H3,(H,22,26)/t18-,19+/m1/s1
InChIKeyOXZZYIATDPCXOS-MOPGFXCFSA-N
MW377.53 g/mol
LogP2.32
Rot. Bonds1

About (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201208) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201208
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(=O)N1CCC(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C21H35N3O3/c1-16(25)23-14-10-17(11-15-23)21(27)24-13-7-3-2-6-12-22-20(26)18-8-4-5-9-19(18)24/h17-19H,2-15H2,1H3,(H,22,26)/t18-,19+/m1/s1
InChIKeyOXZZYIATDPCXOS-MOPGFXCFSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

(1S,11R)-2-(cyclopentanecarbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201211
1-(cyclopent-3-ene-1-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611995
(8aR,12aS)-1-(2-methylpropanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201301
(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201298
(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201278
1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 171320447
(8aR,11aS)-1-(5-methylpyrazine-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201552
(1S,11R)-2-(6-methylpyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199266
(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201310
1-(1-acetylpiperidine-4-carbonyl)azepane-2-carboxylic acid
CID 64560305
(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201526
(8aR,11aS)-1-(2-morpholin-4-ylacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201560

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201208) is (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is CC(=O)N1CCC(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)CC1.
What is the InChIKey of (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is OXZZYIATDPCXOS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-16(25)23-14-10-17(11-15-23)21(27)24-13-7-3-2-6-12-22-20(26)18-8-4-5-9-19(18)24/h17-19H,2-15H2,1H3,(H,22,26)/t18-,19+/m1/s1.
What are the key properties of (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 377.53 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).