1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride

C22H28Cl2N2O3 — CID 70610507

IUPAC1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride
SMILESCC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@H]1C[C@@]4(c5ccccc5N(CCl)C34C(C)=O)[C@H](O)[C@@H]21.Cl
InChIInChI=1S/C22H27ClN2O3.ClH/c1-3-12-13-8-17-22(11(2)26)21(14-6-4-5-7-15(14)24(22)10-23)9-16(18(13)19(21)27)25(17)20(12)28;/h4-7,12-13,16-20,27-28H,3,8-10H2,1-2H3;1H/t12-,13-,16-,17-,18-,19+,20+,21+,22?;/m0./s1
InChIKeyBYQHDARAQYDKAZ-LLCIZIQVSA-N
MW439.38 g/mol
LogP2.50
Rot. Bonds3

About 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride

1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride (PubChem CID 70610507) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride
PubChem CID70610507
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride
SMILESCC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@H]1C[C@@]4(c5ccccc5N(CCl)C34C(C)=O)[C@H](O)[C@@H]21.Cl
InChIInChI=1S/C22H27ClN2O3.ClH/c1-3-12-13-8-17-22(11(2)26)21(14-6-4-5-7-15(14)24(22)10-23)9-16(18(13)19(21)27)25(17)20(12)28;/h4-7,12-13,16-20,27-28H,3,8-10H2,1-2H3;1H/t12-,13-,16-,17-,18-,19+,20+,21+,22?;/m0./s1
InChIKeyBYQHDARAQYDKAZ-LLCIZIQVSA-N
XLogP2.50
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride (CID 70610507) is 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride is CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@H]1C[C@@]4(c5ccccc5N(CCl)C34C(C)=O)[C@H](O)[C@@H]21.Cl.
What is the InChIKey of 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride?
The InChIKey is BYQHDARAQYDKAZ-LLCIZIQVSA-N. The full InChI is InChI=1S/C22H27ClN2O3.ClH/c1-3-12-13-8-17-22(11(2)26)21(14-6-4-5-7-15(14)24(22)10-23)9-16(18(13)19(21)27)25(17)20(12)28;/h4-7,12-13,16-20,27-28H,3,8-10H2,1-2H3;1H/t12-,13-,16-,17-,18-,19+,20+,21+,22?;/m0./s1.
What are the key properties of 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride?
1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride has a molecular weight of 439.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride is sourced from PubChem (CID 70610507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).