CID 46917134

C35H52N4O6 — CID 46917134

IUPAC—
SMILESCN1CCN(N2CCN(C(=O)C(C)(C)Oc3ccc(C4CCC5(CC4)OOC4(OO5)C5CC6CC(C5)CC4C6)cc3)CC2)CC1
InChIInChI=1S/C35H52N4O6/c1-33(2,32(40)37-14-18-39(19-15-37)38-16-12-36(3)13-17-38)41-31-6-4-27(5-7-31)28-8-10-34(11-9-28)42-44-35(45-43-34)29-21-25-20-26(23-29)24-30(35)22-25/h4-7,25-26,28-30H,8-24H2,1-3H3
InChIKeyUULFNBKADXOGKS-UHFFFAOYSA-N
MW624.82 g/mol
LogP4.57
Rot. Bonds5

About CID 46917134

CID 46917134 (PubChem CID 46917134) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol.

Molecular Properties

Compound NameCID 46917134
PubChem CID46917134
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Name—
SMILESCN1CCN(N2CCN(C(=O)C(C)(C)Oc3ccc(C4CCC5(CC4)OOC4(OO5)C5CC6CC(C5)CC4C6)cc3)CC2)CC1
InChIInChI=1S/C35H52N4O6/c1-33(2,32(40)37-14-18-39(19-15-37)38-16-12-36(3)13-17-38)41-31-6-4-27(5-7-31)28-8-10-34(11-9-28)42-44-35(45-43-34)29-21-25-20-26(23-29)24-30(35)22-25/h4-7,25-26,28-30H,8-24H2,1-3H3
InChIKeyUULFNBKADXOGKS-UHFFFAOYSA-N
XLogP4.57
TPSA76.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 46917134 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 46917134?
The IUPAC name of CID 46917134 (CID 46917134) is not available.
What is the SMILES notation for CID 46917134?
The canonical SMILES for CID 46917134 is CN1CCN(N2CCN(C(=O)C(C)(C)Oc3ccc(C4CCC5(CC4)OOC4(OO5)C5CC6CC(C5)CC4C6)cc3)CC2)CC1.
What is the InChIKey of CID 46917134?
The InChIKey is UULFNBKADXOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-33(2,32(40)37-14-18-39(19-15-37)38-16-12-36(3)13-17-38)41-31-6-4-27(5-7-31)28-8-10-34(11-9-28)42-44-35(45-43-34)29-21-25-20-26(23-29)24-30(35)22-25/h4-7,25-26,28-30H,8-24H2,1-3H3.
What are the key properties of CID 46917134?
CID 46917134 has a molecular weight of 624.82 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46917134 is sourced from PubChem (CID 46917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).