CID 6356527

C30H26N4O5 — CID 6356527

IUPAC—
SMILESCc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C30H26N4O5/c1-16-12-13-21-24(17(16)2)32-28(37)30(21)26(25(35)18-7-5-8-19(15-18)34(38)39)29(23-11-6-14-33(23)30)20-9-3-4-10-22(20)31-27(29)36/h3-5,7-10,12-13,15,23,26H,6,11,14H2,1-2H3,(H,31,36)(H,32,37)/t23-,26-,29+,30+/m1/s1
InChIKeyNGFOLCMPKJGNRL-CDBRBCFXSA-N
MW522.56 g/mol
LogP4.23
Rot. Bonds3

About CID 6356527

CID 6356527 (PubChem CID 6356527) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol.

Molecular Properties

Compound NameCID 6356527
PubChem CID6356527
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name—
SMILESCc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C30H26N4O5/c1-16-12-13-21-24(17(16)2)32-28(37)30(21)26(25(35)18-7-5-8-19(15-18)34(38)39)29(23-11-6-14-33(23)30)20-9-3-4-10-22(20)31-27(29)36/h3-5,7-10,12-13,15,23,26H,6,11,14H2,1-2H3,(H,31,36)(H,32,37)/t23-,26-,29+,30+/m1/s1
InChIKeyNGFOLCMPKJGNRL-CDBRBCFXSA-N
XLogP4.23
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.23
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 6356527?
The IUPAC name of CID 6356527 (CID 6356527) is not available.
What is the SMILES notation for CID 6356527?
The canonical SMILES for CID 6356527 is Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21.
What is the InChIKey of CID 6356527?
The InChIKey is NGFOLCMPKJGNRL-CDBRBCFXSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-16-12-13-21-24(17(16)2)32-28(37)30(21)26(25(35)18-7-5-8-19(15-18)34(38)39)29(23-11-6-14-33(23)30)20-9-3-4-10-22(20)31-27(29)36/h3-5,7-10,12-13,15,23,26H,6,11,14H2,1-2H3,(H,31,36)(H,32,37)/t23-,26-,29+,30+/m1/s1.
What are the key properties of CID 6356527?
CID 6356527 has a molecular weight of 522.56 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6356527 is sourced from PubChem (CID 6356527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).