[(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-(4-methylphenyl)propanoate;hydrochloride

C31H40ClNO3 — CID 44586915

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-(4-methylphenyl)propanoate;hydrochloride
SMILESCc1ccc(C(C)C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
InChIInChI=1S/C31H39NO3.ClH/c1-21-8-10-24(11-9-21)22(2)29(33)35-26-13-12-25-18-28-31(34)15-4-3-14-30(31,27(25)19-26)16-17-32(28)20-23-6-5-7-23;/h8-13,19,22-23,28,34H,3-7,14-18,20H2,1-2H3;1H/t22?,28-,30+,31-;/m1./s1
InChIKeyOPVJGIFHGWOMJP-WIDZDDMQSA-N
MW510.12 g/mol
LogP6.10
Rot. Bonds5

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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;hydrochloride (PubChem CID 44586915) has the molecular formula C31H40ClNO3 and a molecular weight of 510.12 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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;hydrochloride
PubChem CID44586915
Molecular FormulaC31H40ClNO3
Molecular Weight510.12 g/mol
Exact Mass509.27
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-(4-methylphenyl)propanoate;hydrochloride
SMILESCc1ccc(C(C)C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
InChIInChI=1S/C31H39NO3.ClH/c1-21-8-10-24(11-9-21)22(2)29(33)35-26-13-12-25-18-28-31(34)15-4-3-14-30(31,27(25)19-26)16-17-32(28)20-23-6-5-7-23;/h8-13,19,22-23,28,34H,3-7,14-18,20H2,1-2H3;1H/t22?,28-,30+,31-;/m1./s1
InChIKeyOPVJGIFHGWOMJP-WIDZDDMQSA-N
XLogP6.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.12
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;hydrochloride (CID 44586915) 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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;hydrochloride is Cc1ccc(C(C)C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl.
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-(4-methylphenyl)propanoate;hydrochloride?
The InChIKey is OPVJGIFHGWOMJP-WIDZDDMQSA-N. The full InChI is InChI=1S/C31H39NO3.ClH/c1-21-8-10-24(11-9-21)22(2)29(33)35-26-13-12-25-18-28-31(34)15-4-3-14-30(31,27(25)19-26)16-17-32(28)20-23-6-5-7-23;/h8-13,19,22-23,28,34H,3-7,14-18,20H2,1-2H3;1H/t22?,28-,30+,31-;/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-(4-methylphenyl)propanoate;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-(4-methylphenyl)propanoate;hydrochloride has a molecular weight of 510.12 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 44586915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).