CID 155524810

C27H30N7O6 — CID 155524810

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)O)cc4)ncc3[N+](=O)[O-])cc2)CC(C)(C)N1[O]
InChIInChI=1S/C27H30N7O6/c1-26(2)13-20(14-27(3,4)34(26)40)30-23(35)16-5-9-18(10-6-16)29-22-21(33(38)39)15-28-25(32-22)31-19-11-7-17(8-12-19)24(36)37/h5-12,15,20H,13-14H2,1-4H3,(H,30,35)(H,36,37)(H2,28,29,31,32)
InChIKeyAJORBWYMXISBMT-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.67
Rot. Bonds8

About CID 155524810

CID 155524810 (PubChem CID 155524810) has the molecular formula C27H30N7O6 and a molecular weight of 548.58 g/mol.

Molecular Properties

Compound NameCID 155524810
PubChem CID155524810
Molecular FormulaC27H30N7O6
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)O)cc4)ncc3[N+](=O)[O-])cc2)CC(C)(C)N1[O]
InChIInChI=1S/C27H30N7O6/c1-26(2)13-20(14-27(3,4)34(26)40)30-23(35)16-5-9-18(10-6-16)29-22-21(33(38)39)15-28-25(32-22)31-19-11-7-17(8-12-19)24(36)37/h5-12,15,20H,13-14H2,1-4H3,(H,30,35)(H,36,37)(H2,28,29,31,32)
InChIKeyAJORBWYMXISBMT-UHFFFAOYSA-N
XLogP4.67
TPSA182.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.67
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 155524810?
The IUPAC name of CID 155524810 (CID 155524810) is not available.
What is the SMILES notation for CID 155524810?
The canonical SMILES for CID 155524810 is CC1(C)CC(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)O)cc4)ncc3[N+](=O)[O-])cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155524810?
The InChIKey is AJORBWYMXISBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N7O6/c1-26(2)13-20(14-27(3,4)34(26)40)30-23(35)16-5-9-18(10-6-16)29-22-21(33(38)39)15-28-25(32-22)31-19-11-7-17(8-12-19)24(36)37/h5-12,15,20H,13-14H2,1-4H3,(H,30,35)(H,36,37)(H2,28,29,31,32).
What are the key properties of CID 155524810?
CID 155524810 has a molecular weight of 548.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155524810 is sourced from PubChem (CID 155524810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).