[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C32H42N2O2Si — CID 90397715

IUPAC[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCNC(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C32H42N2O2Si/c1-30(2,3)37(4,5)36-24-12-11-22-17-27-31-14-13-26-28(32(31,15-16-33-27)25(22)18-24)23(19-31)20-34(26)29(35)21-9-7-6-8-10-21/h6-12,18,23,26-28,33H,13-17,19-20H2,1-5H3/t23-,26?,27?,28?,31?,32?/m1/s1
InChIKeyGFPICPUNXXVTKY-OYPYEWGJSA-N
MW514.79 g/mol
LogP6.17
Rot. Bonds3

About [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 90397715) has the molecular formula C32H42N2O2Si and a molecular weight of 514.79 g/mol. Its IUPAC name is [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID90397715
Molecular FormulaC32H42N2O2Si
Molecular Weight514.79 g/mol
Exact Mass514.30
IUPAC Name[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCNC(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C32H42N2O2Si/c1-30(2,3)37(4,5)36-24-12-11-22-17-27-31-14-13-26-28(32(31,15-16-33-27)25(22)18-24)23(19-31)20-34(26)29(35)21-9-7-6-8-10-21/h6-12,18,23,26-28,33H,13-17,19-20H2,1-5H3/t23-,26?,27?,28?,31?,32?/m1/s1
InChIKeyGFPICPUNXXVTKY-OYPYEWGJSA-N
XLogP6.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 90397715) is [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCNC(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2.
What is the InChIKey of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is GFPICPUNXXVTKY-OYPYEWGJSA-N. The full InChI is InChI=1S/C32H42N2O2Si/c1-30(2,3)37(4,5)36-24-12-11-22-17-27-31-14-13-26-28(32(31,15-16-33-27)25(22)18-24)23(19-31)20-34(26)29(35)21-9-7-6-8-10-21/h6-12,18,23,26-28,33H,13-17,19-20H2,1-5H3/t23-,26?,27?,28?,31?,32?/m1/s1.
What are the key properties of [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 514.79 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 90397715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).