[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate

C23H26N2O4 — CID 70204079

IUPAC[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCN(CCCN2Cc3ccccc3C(=O)c3ccccc32)C1
InChIInChI=1S/C23H26N2O4/c26-22-19-9-2-1-7-17(19)15-25(21-11-4-3-10-20(21)22)14-6-13-24-12-5-8-18(16-24)29-23(27)28/h1-4,7,9-11,18H,5-6,8,12-16H2,(H,27,28)/t18-/m1/s1
InChIKeyMSUYUUNNNZMAML-GOSISDBHSA-N
MW394.47 g/mol
LogP3.79
Rot. Bonds5

About [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate

[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate (PubChem CID 70204079) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate
PubChem CID70204079
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCN(CCCN2Cc3ccccc3C(=O)c3ccccc32)C1
InChIInChI=1S/C23H26N2O4/c26-22-19-9-2-1-7-17(19)15-25(21-11-4-3-10-20(21)22)14-6-13-24-12-5-8-18(16-24)29-23(27)28/h1-4,7,9-11,18H,5-6,8,12-16H2,(H,27,28)/t18-/m1/s1
InChIKeyMSUYUUNNNZMAML-GOSISDBHSA-N
XLogP3.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate
CID 67768646
[1-[3-(9-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-3-yl] hydrogen carbonate
CID 70195877
[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
CID 70100789
1-[3-(6-oxo-11H-benzo[c][1]benzazepin-5-yl)propyl]piperidine-3-carboxylic acid
CID 22102490
(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
CID 22880169
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566268
2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 141401122
N-methyl-3-(3-oxo-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 45238946
(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid
CID 22880167

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate (CID 70204079) is [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate is O=C(O)O[C@@H]1CCCN(CCCN2Cc3ccccc3C(=O)c3ccccc32)C1.
What is the InChIKey of [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate?
The InChIKey is MSUYUUNNNZMAML-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22-19-9-2-1-7-17(19)15-25(21-11-4-3-10-20(21)22)14-6-13-24-12-5-8-18(16-24)29-23(27)28/h1-4,7,9-11,18H,5-6,8,12-16H2,(H,27,28)/t18-/m1/s1.
What are the key properties of [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate?
[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate has a molecular weight of 394.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70204079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).