CID 56929089

C42H40N6O4 — CID 56929089

IUPAC—
SMILESCCN(CC)c1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2C(=O)N1N)C1(c2ccc(N(CC)CC)cc2O3)c2ccccc2C(=O)N1N
InChIInChI=1S/C42H40N6O4/c1-5-45(6-2)25-17-19-31-35(21-25)51-37-24-38-34(23-33(37)41(31)29-15-11-9-13-27(29)39(49)47(41)43)42(30-16-12-10-14-28(30)40(50)48(42)44)32-20-18-26(22-36(32)52-38)46(7-3)8-4/h9-24H,5-8,43-44H2,1-4H3
InChIKeyPTGDVXZCDKQCPM-UHFFFAOYSA-N
MW692.82 g/mol
LogP6.83
Rot. Bonds6

About CID 56929089

CID 56929089 (PubChem CID 56929089) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol.

Molecular Properties

Compound NameCID 56929089
PubChem CID56929089
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name—
SMILESCCN(CC)c1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2C(=O)N1N)C1(c2ccc(N(CC)CC)cc2O3)c2ccccc2C(=O)N1N
InChIInChI=1S/C42H40N6O4/c1-5-45(6-2)25-17-19-31-35(21-25)51-37-24-38-34(23-33(37)41(31)29-15-11-9-13-27(29)39(49)47(41)43)42(30-16-12-10-14-28(30)40(50)48(42)44)32-20-18-26(22-36(32)52-38)46(7-3)8-4/h9-24H,5-8,43-44H2,1-4H3
InChIKeyPTGDVXZCDKQCPM-UHFFFAOYSA-N
XLogP6.83
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56929089?
The IUPAC name of CID 56929089 (CID 56929089) is not available.
What is the SMILES notation for CID 56929089?
The canonical SMILES for CID 56929089 is CCN(CC)c1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2C(=O)N1N)C1(c2ccc(N(CC)CC)cc2O3)c2ccccc2C(=O)N1N.
What is the InChIKey of CID 56929089?
The InChIKey is PTGDVXZCDKQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-5-45(6-2)25-17-19-31-35(21-25)51-37-24-38-34(23-33(37)41(31)29-15-11-9-13-27(29)39(49)47(41)43)42(30-16-12-10-14-28(30)40(50)48(42)44)32-20-18-26(22-36(32)52-38)46(7-3)8-4/h9-24H,5-8,43-44H2,1-4H3.
What are the key properties of CID 56929089?
CID 56929089 has a molecular weight of 692.82 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56929089 is sourced from PubChem (CID 56929089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).