[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride

C23H27ClN2O2 — CID 68576670

IUPAC[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
SMILESCl.O=C(Nc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C23H26N2O2.ClH/c26-22(25-17-6-2-1-3-7-17)27-18-10-9-16-14-21-19-8-4-5-11-23(19,12-13-24-21)20(16)15-18;/h1-3,6-7,9-10,15,19,21,24H,4-5,8,11-14H2,(H,25,26);1H/t19-,21+,23+;/m0./s1
InChIKeySPJJBUOQOUXKPA-RJSWFFGCSA-N
MW398.93 g/mol
LogP5.07
Rot. Bonds2

About [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride (PubChem CID 68576670) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
PubChem CID68576670
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
SMILESCl.O=C(Nc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C23H26N2O2.ClH/c26-22(25-17-6-2-1-3-7-17)27-18-10-9-16-14-21-19-8-4-5-11-23(19,12-13-24-21)20(16)15-18;/h1-3,6-7,9-10,15,19,21,24H,4-5,8,11-14H2,(H,25,26);1H/t19-,21+,23+;/m0./s1
InChIKeySPJJBUOQOUXKPA-RJSWFFGCSA-N
XLogP5.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
CID 89422521
[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate
CID 67519217
[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-cyclohexylethyl] hydrogen carbonate
CID 67519173
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
CID 67519493
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1R,9R,10R)-N-benzyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 123485564
4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 86081111

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride?
The IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride (CID 68576670) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride.
What is the SMILES notation for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride?
The canonical SMILES for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride is Cl.O=C(Nc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride?
The InChIKey is SPJJBUOQOUXKPA-RJSWFFGCSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH/c26-22(25-17-6-2-1-3-7-17)27-18-10-9-16-14-21-19-8-4-5-11-23(19,12-13-24-21)20(16)15-18;/h1-3,6-7,9-10,15,19,21,24H,4-5,8,11-14H2,(H,25,26);1H/t19-,21+,23+;/m0./s1.
What are the key properties of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride?
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride is sourced from PubChem (CID 68576670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).