CID 168910262

C31H42N4O5 — CID 168910262

IUPAC—
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1cccc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1
InChIInChI=1S/C31H42N4O5/c1-5-22-21-34(28(36)39-29(2,3)4)17-10-18-35(22)25-13-8-12-24(32-25)26-23-11-9-15-30(27(23)33-40-26)14-6-7-16-31(30)37-19-20-38-31/h5,8,12-13,22H,1,6-7,9-11,14-21H2,2-4H3/t22-,30-/m0/s1
InChIKeyPSGGGORVHJFALM-CHJDUVSTSA-N
MW550.70 g/mol
LogP5.63
Rot. Bonds3

About CID 168910262

CID 168910262 (PubChem CID 168910262) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol.

Molecular Properties

Compound NameCID 168910262
PubChem CID168910262
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name—
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1cccc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1
InChIInChI=1S/C31H42N4O5/c1-5-22-21-34(28(36)39-29(2,3)4)17-10-18-35(22)25-13-8-12-24(32-25)26-23-11-9-15-30(27(23)33-40-26)14-6-7-16-31(30)37-19-20-38-31/h5,8,12-13,22H,1,6-7,9-11,14-21H2,2-4H3/t22-,30-/m0/s1
InChIKeyPSGGGORVHJFALM-CHJDUVSTSA-N
XLogP5.63
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 168910262?
The IUPAC name of CID 168910262 (CID 168910262) is not available.
What is the SMILES notation for CID 168910262?
The canonical SMILES for CID 168910262 is C=C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1cccc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1.
What is the InChIKey of CID 168910262?
The InChIKey is PSGGGORVHJFALM-CHJDUVSTSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-5-22-21-34(28(36)39-29(2,3)4)17-10-18-35(22)25-13-8-12-24(32-25)26-23-11-9-15-30(27(23)33-40-26)14-6-7-16-31(30)37-19-20-38-31/h5,8,12-13,22H,1,6-7,9-11,14-21H2,2-4H3/t22-,30-/m0/s1.
What are the key properties of CID 168910262?
CID 168910262 has a molecular weight of 550.70 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168910262 is sourced from PubChem (CID 168910262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).