CID 155516420

C26H29ClN7O4 — CID 155516420

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C26H29ClN7O4/c1-25(2)13-20(14-26(3,4)34(25)38)30-23(35)16-5-9-19(10-6-16)31-24-28-15-21(33(36)37)22(32-24)29-18-11-7-17(27)8-12-18/h5-12,15,20H,13-14H2,1-4H3,(H,30,35)(H2,28,29,31,32)
InChIKeyVSUHZFYKALKPLP-UHFFFAOYSA-N
MW539.02 g/mol
LogP5.62
Rot. Bonds7

About CID 155516420

CID 155516420 (PubChem CID 155516420) has the molecular formula C26H29ClN7O4 and a molecular weight of 539.02 g/mol.

Molecular Properties

Compound NameCID 155516420
PubChem CID155516420
Molecular FormulaC26H29ClN7O4
Molecular Weight539.02 g/mol
Exact Mass538.20
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C26H29ClN7O4/c1-25(2)13-20(14-26(3,4)34(25)38)30-23(35)16-5-9-19(10-6-16)31-24-28-15-21(33(36)37)22(32-24)29-18-11-7-17(27)8-12-18/h5-12,15,20H,13-14H2,1-4H3,(H,30,35)(H2,28,29,31,32)
InChIKeyVSUHZFYKALKPLP-UHFFFAOYSA-N
XLogP5.62
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 155516420?
The IUPAC name of CID 155516420 (CID 155516420) is not available.
What is the SMILES notation for CID 155516420?
The canonical SMILES for CID 155516420 is CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)cc4)n3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155516420?
The InChIKey is VSUHZFYKALKPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN7O4/c1-25(2)13-20(14-26(3,4)34(25)38)30-23(35)16-5-9-19(10-6-16)31-24-28-15-21(33(36)37)22(32-24)29-18-11-7-17(27)8-12-18/h5-12,15,20H,13-14H2,1-4H3,(H,30,35)(H2,28,29,31,32).
What are the key properties of CID 155516420?
CID 155516420 has a molecular weight of 539.02 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155516420 is sourced from PubChem (CID 155516420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).