N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide

C28H34N2O4Si — CID 59112276

IUPACN-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide
SMILESCO[Si](C)(C)CCC[C@H]1CCc2ccc3ccccc3c2[C@H]1NC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H34N2O4Si/c1-19-16-23(18-24(17-19)30(32)33)28(31)29-27-22(9-7-15-35(3,4)34-2)14-13-21-12-11-20-8-5-6-10-25(20)26(21)27/h5-6,8,10-12,16-18,22,27H,7,9,13-15H2,1-4H3,(H,29,31)/t22-,27-/m0/s1
InChIKeyPFAZETQTQNKSRS-CUNXSJBXSA-N
MW490.68 g/mol
LogP6.72
Rot. Bonds8

About N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide

N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide (PubChem CID 59112276) has the molecular formula C28H34N2O4Si and a molecular weight of 490.68 g/mol. Its IUPAC name is N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide
PubChem CID59112276
Molecular FormulaC28H34N2O4Si
Molecular Weight490.68 g/mol
Exact Mass490.23
IUPAC NameN-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide
SMILESCO[Si](C)(C)CCC[C@H]1CCc2ccc3ccccc3c2[C@H]1NC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H34N2O4Si/c1-19-16-23(18-24(17-19)30(32)33)28(31)29-27-22(9-7-15-35(3,4)34-2)14-13-21-12-11-20-8-5-6-10-25(20)26(21)27/h5-6,8,10-12,16-18,22,27H,7,9,13-15H2,1-4H3,(H,29,31)/t22-,27-/m0/s1
InChIKeyPFAZETQTQNKSRS-CUNXSJBXSA-N
XLogP6.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide?
The IUPAC name of N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide (CID 59112276) is N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide is CO[Si](C)(C)CCC[C@H]1CCc2ccc3ccccc3c2[C@H]1NC(=O)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide?
The InChIKey is PFAZETQTQNKSRS-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H34N2O4Si/c1-19-16-23(18-24(17-19)30(32)33)28(31)29-27-22(9-7-15-35(3,4)34-2)14-13-21-12-11-20-8-5-6-10-25(20)26(21)27/h5-6,8,10-12,16-18,22,27H,7,9,13-15H2,1-4H3,(H,29,31)/t22-,27-/m0/s1.
What are the key properties of N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide?
N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide has a molecular weight of 490.68 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 59112276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).