CID 176593746

C34H45FN6O6 — CID 176593746

IUPAC—
SMILESCCn1c(=O)n([C@@H]2CCCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc(OC[C@@]34CCCN3C[C@H](F)C4)c21
InChIInChI=1S/C34H45FN6O6/c1-2-40-25-29(41(31(40)42)23-8-6-15-43-20-23)36-28(37-30(25)44-21-32-10-7-14-39(32)19-22(35)18-32)26-24-9-5-12-33(27(24)38-47-26)11-3-4-13-34(33)45-16-17-46-34/h22-23H,2-21H2,1H3/t22-,23-,32+,33+/m1/s1
InChIKeyZUJLIJSEYZETJD-INNFWEGBSA-N
MW652.77 g/mol
LogP4.47
Rot. Bonds6

About CID 176593746

CID 176593746 (PubChem CID 176593746) has the molecular formula C34H45FN6O6 and a molecular weight of 652.77 g/mol.

Molecular Properties

Compound NameCID 176593746
PubChem CID176593746
Molecular FormulaC34H45FN6O6
Molecular Weight652.77 g/mol
Exact Mass652.34
IUPAC Name—
SMILESCCn1c(=O)n([C@@H]2CCCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc(OC[C@@]34CCCN3C[C@H](F)C4)c21
InChIInChI=1S/C34H45FN6O6/c1-2-40-25-29(41(31(40)42)23-8-6-15-43-20-23)36-28(37-30(25)44-21-32-10-7-14-39(32)19-22(35)18-32)26-24-9-5-12-33(27(24)38-47-26)11-3-4-13-34(33)45-16-17-46-34/h22-23H,2-21H2,1H3/t22-,23-,32+,33+/m1/s1
InChIKeyZUJLIJSEYZETJD-INNFWEGBSA-N
XLogP4.47
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze CID 176593746 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176593898
CID 176593898
(7S)-3-[7-ethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593820
CID 176593917
CID 176593917
CID 176593858
CID 176593858
(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593990
CID 172612642
CID 172612642
(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593947
CID 172612775
CID 172612775
4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine
CID 176714327
(2R,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164903949
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029

Frequently Asked Questions

What is the IUPAC name of CID 176593746?
The IUPAC name of CID 176593746 (CID 176593746) is not available.
What is the SMILES notation for CID 176593746?
The canonical SMILES for CID 176593746 is CCn1c(=O)n([C@@H]2CCCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc(OC[C@@]34CCCN3C[C@H](F)C4)c21.
What is the InChIKey of CID 176593746?
The InChIKey is ZUJLIJSEYZETJD-INNFWEGBSA-N. The full InChI is InChI=1S/C34H45FN6O6/c1-2-40-25-29(41(31(40)42)23-8-6-15-43-20-23)36-28(37-30(25)44-21-32-10-7-14-39(32)19-22(35)18-32)26-24-9-5-12-33(27(24)38-47-26)11-3-4-13-34(33)45-16-17-46-34/h22-23H,2-21H2,1H3/t22-,23-,32+,33+/m1/s1.
What are the key properties of CID 176593746?
CID 176593746 has a molecular weight of 652.77 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176593746 is sourced from PubChem (CID 176593746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).