(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C21H31N3O2 — CID 110199330

IUPAC(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESO=C1NCCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H31N3O2/c25-20-18-11-8-12-19(18)24(16-7-2-1-6-14-22-20)21(26)23-15-13-17-9-4-3-5-10-17/h3-5,9-10,18-19H,1-2,6-8,11-16H2,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyQBNPGLUJMULHQY-MOPGFXCFSA-N
MW357.50 g/mol
LogP3.10
Rot. Bonds3

About (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 110199330) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound Name(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID110199330
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESO=C1NCCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H31N3O2/c25-20-18-11-8-12-19(18)24(16-7-2-1-6-14-22-20)21(26)23-15-13-17-9-4-3-5-10-17/h3-5,9-10,18-19H,1-2,6-8,11-16H2,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyQBNPGLUJMULHQY-MOPGFXCFSA-N
XLogP3.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide with MolForge

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Related Compounds

(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201311
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199324
(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
CID 110201610
N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611612
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611876
(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
(8aR,11aS)-1-[2-(3-fluorophenyl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201533
N-(2-phenylethyl)diazinane-1-carboxamide
CID 69213478
2-benzoyl-N-benzyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612261
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
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
(1S,11R)-2-(cyclopentanecarbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201211

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 110199330) is (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is O=C1NCCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is QBNPGLUJMULHQY-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-20-18-11-8-12-19(18)24(16-7-2-1-6-14-22-20)21(26)23-15-13-17-9-4-3-5-10-17/h3-5,9-10,18-19H,1-2,6-8,11-16H2,(H,22,25)(H,23,26)/t18-,19+/m1/s1.
What are the key properties of (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 110199330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).