N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine

C22H22N4O2 — CID 24806046

IUPACN-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
SMILESC(=N/Nc1ccnc2cc3c(cc12)OCO3)\c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-10-26(9-1)14-17-5-3-16(4-6-17)13-24-25-19-7-8-23-20-12-22-21(11-18(19)20)27-15-28-22/h3-8,11-13H,1-2,9-10,14-15H2,(H,23,25)/b24-13+
InChIKeyGAVWWSJSCYNUIW-ZMOGYAJESA-N
MW374.44 g/mol
LogP4.01
Rot. Bonds5

About N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine

N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine (PubChem CID 24806046) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine.

Molecular Properties

Compound NameN-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
PubChem CID24806046
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
SMILESC(=N/Nc1ccnc2cc3c(cc12)OCO3)\c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-10-26(9-1)14-17-5-3-16(4-6-17)13-24-25-19-7-8-23-20-12-22-21(11-18(19)20)27-15-28-22/h3-8,11-13H,1-2,9-10,14-15H2,(H,23,25)/b24-13+
InChIKeyGAVWWSJSCYNUIW-ZMOGYAJESA-N
XLogP4.01
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine?
The IUPAC name of N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine (CID 24806046) is N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine.
What is the SMILES notation for N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine?
The canonical SMILES for N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine is C(=N/Nc1ccnc2cc3c(cc12)OCO3)\c1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine?
The InChIKey is GAVWWSJSCYNUIW-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-10-26(9-1)14-17-5-3-16(4-6-17)13-24-25-19-7-8-23-20-12-22-21(11-18(19)20)27-15-28-22/h3-8,11-13H,1-2,9-10,14-15H2,(H,23,25)/b24-13+.
What are the key properties of N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine?
N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine has a molecular weight of 374.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine is sourced from PubChem (CID 24806046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).