2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C21H22ClN7O3 — CID 174026388

IUPAC2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESC=NC(=N/C(Nc1ccc2c(c1)cc(OCC(=O)NC)c(=O)n2C)=C(\C)Cl)n1cccn1
InChIInChI=1S/C21H22ClN7O3/c1-13(22)19(27-21(24-3)29-9-5-8-25-29)26-15-6-7-16-14(10-15)11-17(20(31)28(16)4)32-12-18(30)23-2/h5-11,26H,3,12H2,1-2,4H3,(H,23,30)/b19-13+,27-21?
InChIKeyPAXSWZQUKDCTKR-ZWBAWVHNSA-N
MW455.91 g/mol
LogP2.30
Rot. Bonds6

About 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 174026388) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID174026388
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC Name2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESC=NC(=N/C(Nc1ccc2c(c1)cc(OCC(=O)NC)c(=O)n2C)=C(\C)Cl)n1cccn1
InChIInChI=1S/C21H22ClN7O3/c1-13(22)19(27-21(24-3)29-9-5-8-25-29)26-15-6-7-16-14(10-15)11-17(20(31)28(16)4)32-12-18(30)23-2/h5-11,26H,3,12H2,1-2,4H3,(H,23,30)/b19-13+,27-21?
InChIKeyPAXSWZQUKDCTKR-ZWBAWVHNSA-N
XLogP2.30
TPSA114.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 174026388) is 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is C=NC(=N/C(Nc1ccc2c(c1)cc(OCC(=O)NC)c(=O)n2C)=C(\C)Cl)n1cccn1.
What is the InChIKey of 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is PAXSWZQUKDCTKR-ZWBAWVHNSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-13(22)19(27-21(24-3)29-9-5-8-25-29)26-15-6-7-16-14(10-15)11-17(20(31)28(16)4)32-12-18(30)23-2/h5-11,26H,3,12H2,1-2,4H3,(H,23,30)/b19-13+,27-21?.
What are the key properties of 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 455.91 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 174026388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).