ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate

C33H31NO4 — CID 118027241

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2ccccc12
InChIInChI=1S/C33H31NO4/c1-5-36-32(35)31(38-33(2,3)4)29-24-13-9-7-11-22(24)21-10-6-8-12-23(21)28(29)25-14-15-26-27-20(17-19-37-26)16-18-34-30(25)27/h6-16,18,31H,5,17,19H2,1-4H3/t31-/m0/s1
InChIKeyUSSCNOCPUUZAAU-HKBQPEDESA-N
MW505.61 g/mol
LogP7.56
Rot. Bonds5

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate (PubChem CID 118027241) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate
PubChem CID118027241
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2ccccc12
InChIInChI=1S/C33H31NO4/c1-5-36-32(35)31(38-33(2,3)4)29-24-13-9-7-11-22(24)21-10-6-8-12-23(21)28(29)25-14-15-26-27-20(17-19-37-26)16-18-34-30(25)27/h6-16,18,31H,5,17,19H2,1-4H3/t31-/m0/s1
InChIKeyUSSCNOCPUUZAAU-HKBQPEDESA-N
XLogP7.56
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate (CID 118027241) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2ccccc12.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate?
The InChIKey is USSCNOCPUUZAAU-HKBQPEDESA-N. The full InChI is InChI=1S/C33H31NO4/c1-5-36-32(35)31(38-33(2,3)4)29-24-13-9-7-11-22(24)21-10-6-8-12-23(21)28(29)25-14-15-26-27-20(17-19-37-26)16-18-34-30(25)27/h6-16,18,31H,5,17,19H2,1-4H3/t31-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate has a molecular weight of 505.61 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[10-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)phenanthren-9-yl]acetate is sourced from PubChem (CID 118027241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).