CID 137390075

C35H41FN2O6 — CID 137390075

IUPAC—
SMILESO=C(NC1CCN(C(=O)Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C35H41FN2O6/c36-29-7-3-25(4-8-29)32(39)37-30-11-14-38(15-12-30)33(40)41-31-9-5-24(6-10-31)26-2-1-13-34(21-26)42-35(44-43-34)27-17-22-16-23(19-27)20-28(35)18-22/h3-10,22-23,26-28,30H,1-2,11-21H2,(H,37,39)/t22?,23?,26-,27?,28?,34-,35?/m1/s1
InChIKeyUHUIPHYJGYPINQ-LPTNTAFJSA-N
MW604.72 g/mol
LogP6.70
Rot. Bonds4

About CID 137390075

CID 137390075 (PubChem CID 137390075) has the molecular formula C35H41FN2O6 and a molecular weight of 604.72 g/mol.

Molecular Properties

Compound NameCID 137390075
PubChem CID137390075
Molecular FormulaC35H41FN2O6
Molecular Weight604.72 g/mol
Exact Mass604.29
IUPAC Name—
SMILESO=C(NC1CCN(C(=O)Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C35H41FN2O6/c36-29-7-3-25(4-8-29)32(39)37-30-11-14-38(15-12-30)33(40)41-31-9-5-24(6-10-31)26-2-1-13-34(21-26)42-35(44-43-34)27-17-22-16-23(19-27)20-28(35)18-22/h3-10,22-23,26-28,30H,1-2,11-21H2,(H,37,39)/t22?,23?,26-,27?,28?,34-,35?/m1/s1
InChIKeyUHUIPHYJGYPINQ-LPTNTAFJSA-N
XLogP6.70
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 137390075 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 157489798
CID 157489798
CID 167276426
CID 167276426
CID 147085199
CID 147085199
CID 167563876
CID 167563876
[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate
CID 146582145
CID 158016640
CID 158016640
CID 146523895
CID 146523895
CID 159188495
CID 159188495
CID 101351627
CID 101351627
N-(1-chloropiperidin-4-yl)-4-fluorobenzamide
CID 89224691
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
CID 108550551
4-[(4-fluorobenzoyl)amino]-N-methylpiperidine-1-carboxamide
CID 47162435

Frequently Asked Questions

What is the IUPAC name of CID 137390075?
The IUPAC name of CID 137390075 (CID 137390075) is not available.
What is the SMILES notation for CID 137390075?
The canonical SMILES for CID 137390075 is O=C(NC1CCN(C(=O)Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of CID 137390075?
The InChIKey is UHUIPHYJGYPINQ-LPTNTAFJSA-N. The full InChI is InChI=1S/C35H41FN2O6/c36-29-7-3-25(4-8-29)32(39)37-30-11-14-38(15-12-30)33(40)41-31-9-5-24(6-10-31)26-2-1-13-34(21-26)42-35(44-43-34)27-17-22-16-23(19-27)20-28(35)18-22/h3-10,22-23,26-28,30H,1-2,11-21H2,(H,37,39)/t22?,23?,26-,27?,28?,34-,35?/m1/s1.
What are the key properties of CID 137390075?
CID 137390075 has a molecular weight of 604.72 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137390075 is sourced from PubChem (CID 137390075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).