US10351575, Example 42

C28H30N6O2 — CID 90156633

IUPAC1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCCN1CCC(C2=CC=CC=C21)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CN(C(=O)C=C5)C)C
InChIInChI=1S/C28H30N6O2/c1-4-33-17-16-23(22-12-8-9-13-24(22)33)29-28(36)30-27-19(2)26(20-14-15-25(35)32(3)18-20)31-34(27)21-10-6-5-7-11-21/h5-15,18,23H,4,16-17H2,1-3H3,(H2,29,30,36)
InChIKeyJUSGTGZMKFQZFF-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.40
Rot. Bonds5

About US10351575, Example 42

US10351575, Example 42 (PubChem CID 90156633) has the molecular formula C28H30N6O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound NameUS10351575, Example 42
PubChem CID90156633
Molecular FormulaC28H30N6O2
Molecular Weight482.60 g/mol
Exact Mass482.24
IUPAC Name1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCCN1CCC(C2=CC=CC=C21)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CN(C(=O)C=C5)C)C
InChIInChI=1S/C28H30N6O2/c1-4-33-17-16-23(22-12-8-9-13-24(22)33)29-28(36)30-27-19(2)26(20-14-15-25(35)32(3)18-20)31-34(27)21-10-6-5-7-11-21/h5-15,18,23H,4,16-17H2,1-3H3,(H2,29,30,36)
InChIKeyJUSGTGZMKFQZFF-UHFFFAOYSA-N
XLogP3.40
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity868

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of US10351575, Example 42?
The IUPAC name of US10351575, Example 42 (CID 90156633) is 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for US10351575, Example 42?
The canonical SMILES for US10351575, Example 42 is CCN1CCC(C2=CC=CC=C21)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CN(C(=O)C=C5)C)C.
What is the InChIKey of US10351575, Example 42?
The InChIKey is JUSGTGZMKFQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-33-17-16-23(22-12-8-9-13-24(22)33)29-28(36)30-27-19(2)26(20-14-15-25(35)32(3)18-20)31-34(27)21-10-6-5-7-11-21/h5-15,18,23H,4,16-17H2,1-3H3,(H2,29,30,36).
What are the key properties of US10351575, Example 42?
US10351575, Example 42 has a molecular weight of 482.60 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for US10351575, Example 42 is sourced from PubChem (CID 90156633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).