CID 68925535

C33H45N4O5Si — CID 68925535

IUPAC—
SMILESC[Si](C)OC(c1c(OCc2ccc(C#N)nc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12)C(C)(C)C
InChIInChI=1S/C33H45N4O5Si/c1-32(2,3)30(42-43(7)8)28-27(39-21-23-9-11-24(19-34)35-20-23)14-12-25-26(36-41-29(25)28)13-10-22-15-17-37(18-16-22)31(38)40-33(4,5)6/h9,11-12,14,20,22,30H,10,13,15-18,21H2,1-8H3
InChIKeyQLMZMWGRGIDQID-UHFFFAOYSA-N
MW605.83 g/mol
LogP7.61
Rot. Bonds9

About CID 68925535

CID 68925535 (PubChem CID 68925535) has the molecular formula C33H45N4O5Si and a molecular weight of 605.83 g/mol.

Molecular Properties

Compound NameCID 68925535
PubChem CID68925535
Molecular FormulaC33H45N4O5Si
Molecular Weight605.83 g/mol
Exact Mass605.32
IUPAC Name—
SMILESC[Si](C)OC(c1c(OCc2ccc(C#N)nc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12)C(C)(C)C
InChIInChI=1S/C33H45N4O5Si/c1-32(2,3)30(42-43(7)8)28-27(39-21-23-9-11-24(19-34)35-20-23)14-12-25-26(36-41-29(25)28)13-10-22-15-17-37(18-16-22)31(38)40-33(4,5)6/h9,11-12,14,20,22,30H,10,13,15-18,21H2,1-8H3
InChIKeyQLMZMWGRGIDQID-UHFFFAOYSA-N
XLogP7.61
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 68922179
CID 68922179
CID 68926076
CID 68926076
4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922706
tert-butyl 4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920817
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018377
tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018968
tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018891
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018658
CID 68920342
CID 68920342
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979
tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68922903
tert-butyl 4-[2-[7-methyl-6-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924018

Frequently Asked Questions

What is the IUPAC name of CID 68925535?
The IUPAC name of CID 68925535 (CID 68925535) is not available.
What is the SMILES notation for CID 68925535?
The canonical SMILES for CID 68925535 is C[Si](C)OC(c1c(OCc2ccc(C#N)nc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12)C(C)(C)C.
What is the InChIKey of CID 68925535?
The InChIKey is QLMZMWGRGIDQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N4O5Si/c1-32(2,3)30(42-43(7)8)28-27(39-21-23-9-11-24(19-34)35-20-23)14-12-25-26(36-41-29(25)28)13-10-22-15-17-37(18-16-22)31(38)40-33(4,5)6/h9,11-12,14,20,22,30H,10,13,15-18,21H2,1-8H3.
What are the key properties of CID 68925535?
CID 68925535 has a molecular weight of 605.83 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68925535 is sourced from PubChem (CID 68925535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).