CID 155540641

C33H34ClN8O5 — CID 155540641

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccc(Cl)cc5)cc4)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C33H34ClN8O5/c1-32(2)17-26(18-33(3,4)42(32)47)38-30(44)21-7-13-25(14-8-21)39-31-35-19-27(41(45)46)28(40-31)36-23-11-5-20(6-12-23)29(43)37-24-15-9-22(34)10-16-24/h5-16,19,26H,17-18H2,1-4H3,(H,37,43)(H,38,44)(H2,35,36,39,40)
InChIKeyOFQQKWZSBYDFHM-UHFFFAOYSA-N
MW658.14 g/mol
LogP6.87
Rot. Bonds9

About CID 155540641

CID 155540641 (PubChem CID 155540641) has the molecular formula C33H34ClN8O5 and a molecular weight of 658.14 g/mol.

Molecular Properties

Compound NameCID 155540641
PubChem CID155540641
Molecular FormulaC33H34ClN8O5
Molecular Weight658.14 g/mol
Exact Mass657.23
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccc(Cl)cc5)cc4)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C33H34ClN8O5/c1-32(2)17-26(18-33(3,4)42(32)47)38-30(44)21-7-13-25(14-8-21)39-31-35-19-27(41(45)46)28(40-31)36-23-11-5-20(6-12-23)29(43)37-24-15-9-22(34)10-16-24/h5-16,19,26H,17-18H2,1-4H3,(H,37,43)(H,38,44)(H2,35,36,39,40)
InChIKeyOFQQKWZSBYDFHM-UHFFFAOYSA-N
XLogP6.87
TPSA174.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.14
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155540641?
The IUPAC name of CID 155540641 (CID 155540641) is not available.
What is the SMILES notation for CID 155540641?
The canonical SMILES for CID 155540641 is CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccc(Cl)cc5)cc4)n3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155540641?
The InChIKey is OFQQKWZSBYDFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN8O5/c1-32(2)17-26(18-33(3,4)42(32)47)38-30(44)21-7-13-25(14-8-21)39-31-35-19-27(41(45)46)28(40-31)36-23-11-5-20(6-12-23)29(43)37-24-15-9-22(34)10-16-24/h5-16,19,26H,17-18H2,1-4H3,(H,37,43)(H,38,44)(H2,35,36,39,40).
What are the key properties of CID 155540641?
CID 155540641 has a molecular weight of 658.14 g/mol, XLogP of 6.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155540641 is sourced from PubChem (CID 155540641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).