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

C29H36ClNO4 — CID 44586917

IUPAC[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride
SMILESCl.O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C29H35NO4.ClH/c31-27(20-33-23-9-2-1-3-10-23)34-24-12-11-22-17-26-29(32)14-5-4-13-28(29,25(22)18-24)15-16-30(26)19-21-7-6-8-21;/h1-3,9-12,18,21,26,32H,4-8,13-17,19-20H2;1H/t26-,28+,29-;/m1./s1
InChIKeyVAXNWSFUNVHSDN-YAMLIJPISA-N
MW498.06 g/mol
LogP5.07
Rot. Bonds6

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

[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride (PubChem CID 44586917) has the molecular formula C29H36ClNO4 and a molecular weight of 498.06 g/mol. Its IUPAC name is [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride.

Molecular Properties

Compound Name[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride
PubChem CID44586917
Molecular FormulaC29H36ClNO4
Molecular Weight498.06 g/mol
Exact Mass497.23
IUPAC Name[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride
SMILESCl.O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C29H35NO4.ClH/c31-27(20-33-23-9-2-1-3-10-23)34-24-12-11-22-17-26-29(32)14-5-4-13-28(29,25(22)18-24)15-16-30(26)19-21-7-6-8-21;/h1-3,9-12,18,21,26,32H,4-8,13-17,19-20H2;1H/t26-,28+,29-;/m1./s1
InChIKeyVAXNWSFUNVHSDN-YAMLIJPISA-N
XLogP5.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.06
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride?
The IUPAC name of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride (CID 44586917) is [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride.
What is the SMILES notation for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride?
The canonical SMILES for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride is Cl.O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride?
The InChIKey is VAXNWSFUNVHSDN-YAMLIJPISA-N. The full InChI is InChI=1S/C29H35NO4.ClH/c31-27(20-33-23-9-2-1-3-10-23)34-24-12-11-22-17-26-29(32)14-5-4-13-28(29,25(22)18-24)15-16-30(26)19-21-7-6-8-21;/h1-3,9-12,18,21,26,32H,4-8,13-17,19-20H2;1H/t26-,28+,29-;/m1./s1.
What are the key properties of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride?
[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride has a molecular weight of 498.06 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-phenoxyacetate;hydrochloride is sourced from PubChem (CID 44586917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).