CID 98165796

C30H26BrN3O3 — CID 98165796

IUPAC—
SMILESCc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26BrN3O3/c1-16-14-17(2)25-21(15-16)30(28(37)33-25)29(20-6-3-4-7-22(20)32-27(29)36)24(23-8-5-13-34(23)30)26(35)18-9-11-19(31)12-10-18/h3-4,6-7,9-12,14-15,23-24H,5,8,13H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,29-,30-/m1/s1
InChIKeyJLEJNNHBBFNPSP-XSHKJCDBSA-N
MW556.46 g/mol
LogP5.08
Rot. Bonds2

About CID 98165796

CID 98165796 (PubChem CID 98165796) has the molecular formula C30H26BrN3O3 and a molecular weight of 556.46 g/mol.

Molecular Properties

Compound NameCID 98165796
PubChem CID98165796
Molecular FormulaC30H26BrN3O3
Molecular Weight556.46 g/mol
Exact Mass555.12
IUPAC Name—
SMILESCc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26BrN3O3/c1-16-14-17(2)25-21(15-16)30(28(37)33-25)29(20-6-3-4-7-22(20)32-27(29)36)24(23-8-5-13-34(23)30)26(35)18-9-11-19(31)12-10-18/h3-4,6-7,9-12,14-15,23-24H,5,8,13H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,29-,30-/m1/s1
InChIKeyJLEJNNHBBFNPSP-XSHKJCDBSA-N
XLogP5.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 98165796?
The IUPAC name of CID 98165796 (CID 98165796) is not available.
What is the SMILES notation for CID 98165796?
The canonical SMILES for CID 98165796 is Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98165796?
The InChIKey is JLEJNNHBBFNPSP-XSHKJCDBSA-N. The full InChI is InChI=1S/C30H26BrN3O3/c1-16-14-17(2)25-21(15-16)30(28(37)33-25)29(20-6-3-4-7-22(20)32-27(29)36)24(23-8-5-13-34(23)30)26(35)18-9-11-19(31)12-10-18/h3-4,6-7,9-12,14-15,23-24H,5,8,13H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,29-,30-/m1/s1.
What are the key properties of CID 98165796?
CID 98165796 has a molecular weight of 556.46 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98165796 is sourced from PubChem (CID 98165796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).