CID 46178809

C25H25N5O3 — CID 46178809

IUPAC—
SMILESCC(=O)N1CCC2(CC1)CC1(N=C(N)N(C)C1=O)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C25H25N5O3/c1-16(31)30-10-8-24(9-11-30)15-25(22(32)29(2)23(27)28-25)20-13-19(6-7-21(20)33-24)18-5-3-4-17(12-18)14-26/h3-7,12-13H,8-11,15H2,1-2H3,(H2,27,28)
InChIKeyJXIYNVKSFWBLJD-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.37
Rot. Bonds1

About CID 46178809

CID 46178809 (PubChem CID 46178809) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol.

Molecular Properties

Compound NameCID 46178809
PubChem CID46178809
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name—
SMILESCC(=O)N1CCC2(CC1)CC1(N=C(N)N(C)C1=O)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C25H25N5O3/c1-16(31)30-10-8-24(9-11-30)15-25(22(32)29(2)23(27)28-25)20-13-19(6-7-21(20)33-24)18-5-3-4-17(12-18)14-26/h3-7,12-13H,8-11,15H2,1-2H3,(H2,27,28)
InChIKeyJXIYNVKSFWBLJD-UHFFFAOYSA-N
XLogP2.37
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
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3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
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3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
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3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 46178809?
The IUPAC name of CID 46178809 (CID 46178809) is not available.
What is the SMILES notation for CID 46178809?
The canonical SMILES for CID 46178809 is CC(=O)N1CCC2(CC1)CC1(N=C(N)N(C)C1=O)c1cc(-c3cccc(C#N)c3)ccc1O2.
What is the InChIKey of CID 46178809?
The InChIKey is JXIYNVKSFWBLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16(31)30-10-8-24(9-11-30)15-25(22(32)29(2)23(27)28-25)20-13-19(6-7-21(20)33-24)18-5-3-4-17(12-18)14-26/h3-7,12-13H,8-11,15H2,1-2H3,(H2,27,28).
What are the key properties of CID 46178809?
CID 46178809 has a molecular weight of 443.51 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46178809 is sourced from PubChem (CID 46178809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).