(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile

C23H20N4O3 — CID 1242469

IUPAC(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc2cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C23H20N4O3/c1-16-2-3-18-13-19(23(25-22(18)12-16)26-8-10-30-11-9-26)14-20(15-24)17-4-6-21(7-5-17)27(28)29/h2-7,12-14H,8-11H2,1H3/b20-14+
InChIKeyBKTQEIKWBDCJHT-XSFVSMFZSA-N
MW400.44 g/mol
LogP4.35
Rot. Bonds4

About (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 1242469) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID1242469
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc2cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C23H20N4O3/c1-16-2-3-18-13-19(23(25-22(18)12-16)26-8-10-30-11-9-26)14-20(15-24)17-4-6-21(7-5-17)27(28)29/h2-7,12-14H,8-11H2,1H3/b20-14+
InChIKeyBKTQEIKWBDCJHT-XSFVSMFZSA-N
XLogP4.35
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 1242469) is (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile is Cc1ccc2cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c(N3CCOCC3)nc2c1.
What is the InChIKey of (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is BKTQEIKWBDCJHT-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16-2-3-18-13-19(23(25-22(18)12-16)26-8-10-30-11-9-26)14-20(15-24)17-4-6-21(7-5-17)27(28)29/h2-7,12-14H,8-11H2,1H3/b20-14+.
What are the key properties of (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 400.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 1242469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).