CID 155527907

C33H34ClN8O5 — CID 155527907

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5cccc(Cl)c5)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)21-10-14-24(15-11-21)39-31-35-19-27(41(45)46)28(40-31)36-23-12-8-20(9-13-23)29(43)37-25-7-5-6-22(34)16-25/h5-16,19,26H,17-18H2,1-4H3,(H,37,43)(H,38,44)(H2,35,36,39,40)
InChIKeyFURXQBPRWUDWOM-UHFFFAOYSA-N
MW658.14 g/mol
LogP6.87
Rot. Bonds9

About CID 155527907

CID 155527907 (PubChem CID 155527907) has the molecular formula C33H34ClN8O5 and a molecular weight of 658.14 g/mol.

Molecular Properties

Compound NameCID 155527907
PubChem CID155527907
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)Nc5cccc(Cl)c5)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)21-10-14-24(15-11-21)39-31-35-19-27(41(45)46)28(40-31)36-23-12-8-20(9-13-23)29(43)37-25-7-5-6-22(34)16-25/h5-16,19,26H,17-18H2,1-4H3,(H,37,43)(H,38,44)(H2,35,36,39,40)
InChIKeyFURXQBPRWUDWOM-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 155527907?
The IUPAC name of CID 155527907 (CID 155527907) is not available.
What is the SMILES notation for CID 155527907?
The canonical SMILES for CID 155527907 is CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5cccc(Cl)c5)cc4)n3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155527907?
The InChIKey is FURXQBPRWUDWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN8O5/c1-32(2)17-26(18-33(3,4)42(32)47)38-30(44)21-10-14-24(15-11-21)39-31-35-19-27(41(45)46)28(40-31)36-23-12-8-20(9-13-23)29(43)37-25-7-5-6-22(34)16-25/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 155527907?
CID 155527907 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 155527907 is sourced from PubChem (CID 155527907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).