(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea

C25H30N6O2 — CID 177143555

IUPAC(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
SMILESCc1cc(C)nc(CCN2CCCC(/C(N)=N/C(=O)Nc3cccc4ccc(=O)[nH]c34)C2)c1
InChIInChI=1S/C25H30N6O2/c1-16-13-17(2)27-20(14-16)10-12-31-11-4-6-19(15-31)24(26)30-25(33)28-21-7-3-5-18-8-9-22(32)29-23(18)21/h3,5,7-9,13-14,19H,4,6,10-12,15H2,1-2H3,(H,29,32)(H3,26,28,30,33)
InChIKeyIOBZYPUZFVFNAH-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.38
Rot. Bonds5

About (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea

(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea (PubChem CID 177143555) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
PubChem CID177143555
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
SMILESCc1cc(C)nc(CCN2CCCC(/C(N)=N/C(=O)Nc3cccc4ccc(=O)[nH]c34)C2)c1
InChIInChI=1S/C25H30N6O2/c1-16-13-17(2)27-20(14-16)10-12-31-11-4-6-19(15-31)24(26)30-25(33)28-21-7-3-5-18-8-9-22(32)29-23(18)21/h3,5,7-9,13-14,19H,4,6,10-12,15H2,1-2H3,(H,29,32)(H3,26,28,30,33)
InChIKeyIOBZYPUZFVFNAH-UHFFFAOYSA-N
XLogP3.38
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
The IUPAC name of (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea (CID 177143555) is (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea.
What is the SMILES notation for (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
The canonical SMILES for (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea is Cc1cc(C)nc(CCN2CCCC(/C(N)=N/C(=O)Nc3cccc4ccc(=O)[nH]c34)C2)c1.
What is the InChIKey of (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
The InChIKey is IOBZYPUZFVFNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16-13-17(2)27-20(14-16)10-12-31-11-4-6-19(15-31)24(26)30-25(33)28-21-7-3-5-18-8-9-22(32)29-23(18)21/h3,5,7-9,13-14,19H,4,6,10-12,15H2,1-2H3,(H,29,32)(H3,26,28,30,33).
What are the key properties of (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea has a molecular weight of 446.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea is sourced from PubChem (CID 177143555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).