N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine

C28H37N5 — CID 139419885

IUPACN-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine
SMILESC=C/N=C1\C=CC\C1=C(\C)NC1CC(CC2=CC(N3CCCCC3)=CC3=NC=CN(C)C23)C1
InChIInChI=1S/C28H37N5/c1-4-29-26-10-8-9-25(26)20(2)31-23-16-21(17-23)15-22-18-24(33-12-6-5-7-13-33)19-27-28(22)32(3)14-11-30-27/h4,8,10-11,14,18-19,21,23,28,31H,1,5-7,9,12-13,15-17H2,2-3H3/b25-20+,29-26+
InChIKeyIHRXFOLNFKSUMM-YWFAAEJOSA-N
MW443.64 g/mol
LogP5.10
Rot. Bonds6

About N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine

N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 139419885) has the molecular formula C28H37N5 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine
PubChem CID139419885
Molecular FormulaC28H37N5
Molecular Weight443.64 g/mol
Exact Mass443.30
IUPAC NameN-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine
SMILESC=C/N=C1\C=CC\C1=C(\C)NC1CC(CC2=CC(N3CCCCC3)=CC3=NC=CN(C)C23)C1
InChIInChI=1S/C28H37N5/c1-4-29-26-10-8-9-25(26)20(2)31-23-16-21(17-23)15-22-18-24(33-12-6-5-7-13-33)19-27-28(22)32(3)14-11-30-27/h4,8,10-11,14,18-19,21,23,28,31H,1,5-7,9,12-13,15-17H2,2-3H3/b25-20+,29-26+
InChIKeyIHRXFOLNFKSUMM-YWFAAEJOSA-N
XLogP5.10
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine (CID 139419885) is N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine is C=C/N=C1\C=CC\C1=C(\C)NC1CC(CC2=CC(N3CCCCC3)=CC3=NC=CN(C)C23)C1.
What is the InChIKey of N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is IHRXFOLNFKSUMM-YWFAAEJOSA-N. The full InChI is InChI=1S/C28H37N5/c1-4-29-26-10-8-9-25(26)20(2)31-23-16-21(17-23)15-22-18-24(33-12-6-5-7-13-33)19-27-28(22)32(3)14-11-30-27/h4,8,10-11,14,18-19,21,23,28,31H,1,5-7,9,12-13,15-17H2,2-3H3/b25-20+,29-26+.
What are the key properties of N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine?
N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 443.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 139419885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).