CID 70239648

C28H30N4O2 — CID 70239648

IUPAC—
SMILESCN1OC2(CC3(CCCC(c4ccccc4)C3)Oc3ccc(-c4cccc(N)c4)cc32)N=C1N
InChIInChI=1S/C28H30N4O2/c1-32-26(30)31-28(34-32)18-27(14-6-10-22(17-27)19-7-3-2-4-8-19)33-25-13-12-21(16-24(25)28)20-9-5-11-23(29)15-20/h2-5,7-9,11-13,15-16,22H,6,10,14,17-18,29H2,1H3,(H2,30,31)
InChIKeyIEHAOWHZEOYABK-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.16
Rot. Bonds2

About CID 70239648

CID 70239648 (PubChem CID 70239648) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol.

Molecular Properties

Compound NameCID 70239648
PubChem CID70239648
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name—
SMILESCN1OC2(CC3(CCCC(c4ccccc4)C3)Oc3ccc(-c4cccc(N)c4)cc32)N=C1N
InChIInChI=1S/C28H30N4O2/c1-32-26(30)31-28(34-32)18-27(14-6-10-22(17-27)19-7-3-2-4-8-19)33-25-13-12-21(16-24(25)28)20-9-5-11-23(29)15-20/h2-5,7-9,11-13,15-16,22H,6,10,14,17-18,29H2,1H3,(H2,30,31)
InChIKeyIEHAOWHZEOYABK-UHFFFAOYSA-N
XLogP5.16
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 58424260
CID 58424260
CID 58423862
CID 58423862
CID 58424063
CID 58424063
CID 58424052
CID 58424052
7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
CID 58423855
CID 58424077
CID 58424077
CID 58424673
CID 58424673
6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 70239033
CID 58423809
CID 58423809
6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423824
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550
3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine
CID 143944606

Frequently Asked Questions

What is the IUPAC name of CID 70239648?
The IUPAC name of CID 70239648 (CID 70239648) is not available.
What is the SMILES notation for CID 70239648?
The canonical SMILES for CID 70239648 is CN1OC2(CC3(CCCC(c4ccccc4)C3)Oc3ccc(-c4cccc(N)c4)cc32)N=C1N.
What is the InChIKey of CID 70239648?
The InChIKey is IEHAOWHZEOYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-32-26(30)31-28(34-32)18-27(14-6-10-22(17-27)19-7-3-2-4-8-19)33-25-13-12-21(16-24(25)28)20-9-5-11-23(29)15-20/h2-5,7-9,11-13,15-16,22H,6,10,14,17-18,29H2,1H3,(H2,30,31).
What are the key properties of CID 70239648?
CID 70239648 has a molecular weight of 454.57 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70239648 is sourced from PubChem (CID 70239648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).