CID 161256949

C23H25BrN4O2 — CID 161256949

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21C=C(N)N(Cc2cnccn2)C1=O
InChIInChI=1S/C23H25BrN4O2/c1-30-18-4-6-22(7-5-18)11-15-2-3-16(24)10-19(15)23(22)12-20(25)28(21(23)29)14-17-13-26-8-9-27-17/h2-3,8-10,12-13,18H,4-7,11,14,25H2,1H3/t18?,22?,23-/m1/s1
InChIKeyVCAXFLWDGIDCGD-UWFXLKAESA-N
MW469.38 g/mol
LogP3.45
Rot. Bonds3

About CID 161256949

CID 161256949 (PubChem CID 161256949) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol.

Molecular Properties

Compound NameCID 161256949
PubChem CID161256949
Molecular FormulaC23H25BrN4O2
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21C=C(N)N(Cc2cnccn2)C1=O
InChIInChI=1S/C23H25BrN4O2/c1-30-18-4-6-22(7-5-18)11-15-2-3-16(24)10-19(15)23(22)12-20(25)28(21(23)29)14-17-13-26-8-9-27-17/h2-3,8-10,12-13,18H,4-7,11,14,25H2,1H3/t18?,22?,23-/m1/s1
InChIKeyVCAXFLWDGIDCGD-UWFXLKAESA-N
XLogP3.45
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161256949?
The IUPAC name of CID 161256949 (CID 161256949) is not available.
What is the SMILES notation for CID 161256949?
The canonical SMILES for CID 161256949 is COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21C=C(N)N(Cc2cnccn2)C1=O.
What is the InChIKey of CID 161256949?
The InChIKey is VCAXFLWDGIDCGD-UWFXLKAESA-N. The full InChI is InChI=1S/C23H25BrN4O2/c1-30-18-4-6-22(7-5-18)11-15-2-3-16(24)10-19(15)23(22)12-20(25)28(21(23)29)14-17-13-26-8-9-27-17/h2-3,8-10,12-13,18H,4-7,11,14,25H2,1H3/t18?,22?,23-/m1/s1.
What are the key properties of CID 161256949?
CID 161256949 has a molecular weight of 469.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161256949 is sourced from PubChem (CID 161256949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).