ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine

C33H46N6 — CID 145185125

IUPACethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
SMILESC/C=N\C(=C/C)C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCN(C)CC1.CC.CC
InChIInChI=1S/C29H34N6.2C2H6/c1-5-25(30-6-2)28(21-9-14-34(3)15-10-21)33-23-18-24(29-26(19-23)31-12-13-32-29)22-8-7-20-11-16-35(4)27(20)17-22;2*1-2/h5-8,11-13,16-19,21,28,33H,9-10,14-15H2,1-4H3;2*1-2H3/b25-5-,30-6-;;
InChIKeyGDZPRXLBAQFPSQ-HEOCMRIQSA-N
MW526.77 g/mol
LogP7.96
Rot. Bonds6

About ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine

ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (PubChem CID 145185125) has the molecular formula C33H46N6 and a molecular weight of 526.77 g/mol. Its IUPAC name is ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.

Molecular Properties

Compound Nameethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
PubChem CID145185125
Molecular FormulaC33H46N6
Molecular Weight526.77 g/mol
Exact Mass526.38
IUPAC Nameethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
SMILESC/C=N\C(=C/C)C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCN(C)CC1.CC.CC
InChIInChI=1S/C29H34N6.2C2H6/c1-5-25(30-6-2)28(21-9-14-34(3)15-10-21)33-23-18-24(29-26(19-23)31-12-13-32-29)22-8-7-20-11-16-35(4)27(20)17-22;2*1-2/h5-8,11-13,16-19,21,28,33H,9-10,14-15H2,1-4H3;2*1-2H3/b25-5-,30-6-;;
InChIKeyGDZPRXLBAQFPSQ-HEOCMRIQSA-N
XLogP7.96
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The IUPAC name of ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (CID 145185125) is ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.
What is the SMILES notation for ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The canonical SMILES for ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is C/C=N\C(=C/C)C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCN(C)CC1.CC.CC.
What is the InChIKey of ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The InChIKey is GDZPRXLBAQFPSQ-HEOCMRIQSA-N. The full InChI is InChI=1S/C29H34N6.2C2H6/c1-5-25(30-6-2)28(21-9-14-34(3)15-10-21)33-23-18-24(29-26(19-23)31-12-13-32-29)22-8-7-20-11-16-35(4)27(20)17-22;2*1-2/h5-8,11-13,16-19,21,28,33H,9-10,14-15H2,1-4H3;2*1-2H3/b25-5-,30-6-;;.
What are the key properties of ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine has a molecular weight of 526.77 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is sourced from PubChem (CID 145185125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).