CID 155517892

C27H30BrN6O4 — CID 155517892

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)O)cc4)ncc3Br)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C27H30BrN6O4/c1-26(2)13-20(14-27(3,4)34(26)38)31-23(35)16-5-9-18(10-6-16)30-22-21(28)15-29-25(33-22)32-19-11-7-17(8-12-19)24(36)37/h5-12,15,20H,13-14H2,1-4H3,(H,31,35)(H,36,37)(H2,29,30,32,33)
InChIKeyQFYZYAWMERCKSL-UHFFFAOYSA-N
MW582.48 g/mol
LogP5.52
Rot. Bonds7

About CID 155517892

CID 155517892 (PubChem CID 155517892) has the molecular formula C27H30BrN6O4 and a molecular weight of 582.48 g/mol.

Molecular Properties

Compound NameCID 155517892
PubChem CID155517892
Molecular FormulaC27H30BrN6O4
Molecular Weight582.48 g/mol
Exact Mass581.15
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)O)cc4)ncc3Br)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C27H30BrN6O4/c1-26(2)13-20(14-27(3,4)34(26)38)31-23(35)16-5-9-18(10-6-16)30-22-21(28)15-29-25(33-22)32-19-11-7-17(8-12-19)24(36)37/h5-12,15,20H,13-14H2,1-4H3,(H,31,35)(H,36,37)(H2,29,30,32,33)
InChIKeyQFYZYAWMERCKSL-UHFFFAOYSA-N
XLogP5.52
TPSA139.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 155517892?
The IUPAC name of CID 155517892 (CID 155517892) is not available.
What is the SMILES notation for CID 155517892?
The canonical SMILES for CID 155517892 is CC1(C)CC(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)O)cc4)ncc3Br)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155517892?
The InChIKey is QFYZYAWMERCKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN6O4/c1-26(2)13-20(14-27(3,4)34(26)38)31-23(35)16-5-9-18(10-6-16)30-22-21(28)15-29-25(33-22)32-19-11-7-17(8-12-19)24(36)37/h5-12,15,20H,13-14H2,1-4H3,(H,31,35)(H,36,37)(H2,29,30,32,33).
What are the key properties of CID 155517892?
CID 155517892 has a molecular weight of 582.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155517892 is sourced from PubChem (CID 155517892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).