N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide

C26H29N3O6Si — CID 139212137

IUPACN-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
SMILESC[Si](C)(O)CCC[C@H]1CCc2ccc3ccccc3c2C1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O6Si/c1-36(2,35)13-5-7-19-12-11-18-10-9-17-6-3-4-8-23(17)24(18)25(19)27-26(30)20-14-21(28(31)32)16-22(15-20)29(33)34/h3-4,6,8-10,14-16,19,25,35H,5,7,11-13H2,1-2H3,(H,27,30)/t19-,25?/m0/s1
InChIKeyYWFZLCWVNIURNQ-UBDBMELISA-N
MW507.62 g/mol
LogP5.67
Rot. Bonds8

About N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide

N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide (PubChem CID 139212137) has the molecular formula C26H29N3O6Si and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
PubChem CID139212137
Molecular FormulaC26H29N3O6Si
Molecular Weight507.62 g/mol
Exact Mass507.18
IUPAC NameN-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
SMILESC[Si](C)(O)CCC[C@H]1CCc2ccc3ccccc3c2C1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O6Si/c1-36(2,35)13-5-7-19-12-11-18-10-9-17-6-3-4-8-23(17)24(18)25(19)27-26(30)20-14-21(28(31)32)16-22(15-20)29(33)34/h3-4,6,8-10,14-16,19,25,35H,5,7,11-13H2,1-2H3,(H,27,30)/t19-,25?/m0/s1
InChIKeyYWFZLCWVNIURNQ-UBDBMELISA-N
XLogP5.67
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide (CID 139212137) is N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide is C[Si](C)(O)CCC[C@H]1CCc2ccc3ccccc3c2C1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
The InChIKey is YWFZLCWVNIURNQ-UBDBMELISA-N. The full InChI is InChI=1S/C26H29N3O6Si/c1-36(2,35)13-5-7-19-12-11-18-10-9-17-6-3-4-8-23(17)24(18)25(19)27-26(30)20-14-21(28(31)32)16-22(15-20)29(33)34/h3-4,6,8-10,14-16,19,25,35H,5,7,11-13H2,1-2H3,(H,27,30)/t19-,25?/m0/s1.
What are the key properties of N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide has a molecular weight of 507.62 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 139212137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).