CID 124835180

C30H26N4O5 — CID 124835180

IUPAC—
SMILESCCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26N4O5/c1-2-17-12-13-23-21(15-17)30(28(37)32-23)29(20-9-3-4-10-22(20)31-27(29)36)25(24-11-6-14-33(24)30)26(35)18-7-5-8-19(16-18)34(38)39/h3-5,7-10,12-13,15-16,24-25H,2,6,11,14H2,1H3,(H,31,36)(H,32,37)/t24-,25-,29+,30-/m1/s1
InChIKeyLHMBYHDQQLQZIV-DLQYFKQDSA-N
MW522.56 g/mol
LogP4.17
Rot. Bonds4

About CID 124835180

CID 124835180 (PubChem CID 124835180) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol.

Molecular Properties

Compound NameCID 124835180
PubChem CID124835180
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name—
SMILESCCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26N4O5/c1-2-17-12-13-23-21(15-17)30(28(37)32-23)29(20-9-3-4-10-22(20)31-27(29)36)25(24-11-6-14-33(24)30)26(35)18-7-5-8-19(16-18)34(38)39/h3-5,7-10,12-13,15-16,24-25H,2,6,11,14H2,1H3,(H,31,36)(H,32,37)/t24-,25-,29+,30-/m1/s1
InChIKeyLHMBYHDQQLQZIV-DLQYFKQDSA-N
XLogP4.17
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 124835180?
The IUPAC name of CID 124835180 (CID 124835180) is not available.
What is the SMILES notation for CID 124835180?
The canonical SMILES for CID 124835180 is CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 124835180?
The InChIKey is LHMBYHDQQLQZIV-DLQYFKQDSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-2-17-12-13-23-21(15-17)30(28(37)32-23)29(20-9-3-4-10-22(20)31-27(29)36)25(24-11-6-14-33(24)30)26(35)18-7-5-8-19(16-18)34(38)39/h3-5,7-10,12-13,15-16,24-25H,2,6,11,14H2,1H3,(H,31,36)(H,32,37)/t24-,25-,29+,30-/m1/s1.
What are the key properties of CID 124835180?
CID 124835180 has a molecular weight of 522.56 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124835180 is sourced from PubChem (CID 124835180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).