CID 69422439

C34H48NO3Si — CID 69422439

IUPAC—
SMILESC[Si](C)OC(c1ccccc1[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1)C(C)(C)C
InChIInChI=1S/C34H48NO3Si/c1-33(2,3)32(38-39(6)7)30-15-11-10-14-29(30)31(26-18-19-26)37-23-28(36)22-35-34(4,5)21-24-16-17-25-12-8-9-13-27(25)20-24/h8-17,20,26,28,31-32,35-36H,18-19,21-23H2,1-7H3/t28-,31-,32?/m1/s1
InChIKeyBKINJRJJRFCIGR-ZQOCYEGCSA-N
MW546.85 g/mol
LogP7.63
Rot. Bonds13

About CID 69422439

CID 69422439 (PubChem CID 69422439) has the molecular formula C34H48NO3Si and a molecular weight of 546.85 g/mol.

Molecular Properties

Compound NameCID 69422439
PubChem CID69422439
Molecular FormulaC34H48NO3Si
Molecular Weight546.85 g/mol
Exact Mass546.34
IUPAC Name—
SMILESC[Si](C)OC(c1ccccc1[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1)C(C)(C)C
InChIInChI=1S/C34H48NO3Si/c1-33(2,3)32(38-39(6)7)30-15-11-10-14-29(30)31(26-18-19-26)37-23-28(36)22-35-34(4,5)21-24-16-17-25-12-8-9-13-27(25)20-24/h8-17,20,26,28,31-32,35-36H,18-19,21-23H2,1-7H3/t28-,31-,32?/m1/s1
InChIKeyBKINJRJJRFCIGR-ZQOCYEGCSA-N
XLogP7.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 46890831
(2R)-1-[cyclopropyl-(2-methoxyphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 10113741
1-[(R)-cyclopropyl-(2-methoxyphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 142115313
1-[cyclopropyl-(2,3-dimethylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 20812698
1-[cyclopropyl-[2-(trifluoromethyl)phenyl]methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 20812716
2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
CID 53324272
1-[cyclopropyl-(5-methylthiophen-2-yl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 20812735
(2R)-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 71194922
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076
1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol
CID 20812659
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(1-phenylpropan-2-yloxy)propan-2-ol
CID 46891320
(E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 158108300

Frequently Asked Questions

What is the IUPAC name of CID 69422439?
The IUPAC name of CID 69422439 (CID 69422439) is not available.
What is the SMILES notation for CID 69422439?
The canonical SMILES for CID 69422439 is C[Si](C)OC(c1ccccc1[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1)C(C)(C)C.
What is the InChIKey of CID 69422439?
The InChIKey is BKINJRJJRFCIGR-ZQOCYEGCSA-N. The full InChI is InChI=1S/C34H48NO3Si/c1-33(2,3)32(38-39(6)7)30-15-11-10-14-29(30)31(26-18-19-26)37-23-28(36)22-35-34(4,5)21-24-16-17-25-12-8-9-13-27(25)20-24/h8-17,20,26,28,31-32,35-36H,18-19,21-23H2,1-7H3/t28-,31-,32?/m1/s1.
What are the key properties of CID 69422439?
CID 69422439 has a molecular weight of 546.85 g/mol, XLogP of 7.63, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69422439 is sourced from PubChem (CID 69422439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).