1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea

C25H25N5O3 — CID 70683240

IUPAC1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
SMILESCN(C(=O)Nc1cnc(-c2ccccc2)cn1)C1CCC2(CC1)Cc1cnccc1C(=O)O2
InChIInChI=1S/C25H25N5O3/c1-30(24(32)29-22-16-27-21(15-28-22)17-5-3-2-4-6-17)19-7-10-25(11-8-19)13-18-14-26-12-9-20(18)23(31)33-25/h2-6,9,12,14-16,19H,7-8,10-11,13H2,1H3,(H,28,29,32)
InChIKeyNQSPZNKGAABCDK-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.10
Rot. Bonds3

About 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea

1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea (PubChem CID 70683240) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
PubChem CID70683240
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
SMILESCN(C(=O)Nc1cnc(-c2ccccc2)cn1)C1CCC2(CC1)Cc1cnccc1C(=O)O2
InChIInChI=1S/C25H25N5O3/c1-30(24(32)29-22-16-27-21(15-28-22)17-5-3-2-4-6-17)19-7-10-25(11-8-19)13-18-14-26-12-9-20(18)23(31)33-25/h2-6,9,12,14-16,19H,7-8,10-11,13H2,1H3,(H,28,29,32)
InChIKeyNQSPZNKGAABCDK-UHFFFAOYSA-N
XLogP4.10
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea?
The IUPAC name of 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea (CID 70683240) is 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea.
What is the SMILES notation for 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea?
The canonical SMILES for 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea is CN(C(=O)Nc1cnc(-c2ccccc2)cn1)C1CCC2(CC1)Cc1cnccc1C(=O)O2.
What is the InChIKey of 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea?
The InChIKey is NQSPZNKGAABCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-30(24(32)29-22-16-27-21(15-28-22)17-5-3-2-4-6-17)19-7-10-25(11-8-19)13-18-14-26-12-9-20(18)23(31)33-25/h2-6,9,12,14-16,19H,7-8,10-11,13H2,1H3,(H,28,29,32).
What are the key properties of 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea?
1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea has a molecular weight of 443.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea is sourced from PubChem (CID 70683240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).