CID 46179972

C28H31N6O3 — CID 46179972

IUPAC—
SMILESCC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)
InChIKeyGNIYUURCQFKRCB-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.94
Rot. Bonds5

About CID 46179972

CID 46179972 (PubChem CID 46179972) has the molecular formula C28H31N6O3 and a molecular weight of 499.60 g/mol.

Molecular Properties

Compound NameCID 46179972
PubChem CID46179972
Molecular FormulaC28H31N6O3
Molecular Weight499.60 g/mol
Exact Mass499.25
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)
InChIKeyGNIYUURCQFKRCB-UHFFFAOYSA-N
XLogP4.94
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 46179972?
The IUPAC name of CID 46179972 (CID 46179972) is not available.
What is the SMILES notation for CID 46179972?
The canonical SMILES for CID 46179972 is CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O].
What is the InChIKey of CID 46179972?
The InChIKey is GNIYUURCQFKRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36).
What are the key properties of CID 46179972?
CID 46179972 has a molecular weight of 499.60 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46179972 is sourced from PubChem (CID 46179972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).