3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide

C31H34Cl2N4O3 — CID 44532234

IUPAC3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)CC1CN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CCN1C2
InChIInChI=1S/C31H34Cl2N4O3/c1-40-29-9-6-22-19-37-13-12-36(20-28(37)16-23(22)17-29)11-3-2-10-34-30(38)21-4-7-27(8-5-21)35-31(39)24-14-25(32)18-26(33)15-24/h4-9,14-15,17-18,28H,2-3,10-13,16,19-20H2,1H3,(H,34,38)(H,35,39)
InChIKeyHMNBYPOENJHEBF-UHFFFAOYSA-N
MW581.54 g/mol
LogP5.51
Rot. Bonds9

About 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide

3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide (PubChem CID 44532234) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide
PubChem CID44532234
Molecular FormulaC31H34Cl2N4O3
Molecular Weight581.54 g/mol
Exact Mass580.20
IUPAC Name3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)CC1CN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CCN1C2
InChIInChI=1S/C31H34Cl2N4O3/c1-40-29-9-6-22-19-37-13-12-36(20-28(37)16-23(22)17-29)11-3-2-10-34-30(38)21-4-7-27(8-5-21)35-31(39)24-14-25(32)18-26(33)15-24/h4-9,14-15,17-18,28H,2-3,10-13,16,19-20H2,1H3,(H,34,38)(H,35,39)
InChIKeyHMNBYPOENJHEBF-UHFFFAOYSA-N
XLogP5.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide (CID 44532234) is 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide is COc1ccc2c(c1)CC1CN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CCN1C2.
What is the InChIKey of 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide?
The InChIKey is HMNBYPOENJHEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-40-29-9-6-22-19-37-13-12-36(20-28(37)16-23(22)17-29)11-3-2-10-34-30(38)21-4-7-27(8-5-21)35-31(39)24-14-25(32)18-26(33)15-24/h4-9,14-15,17-18,28H,2-3,10-13,16,19-20H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide?
3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide has a molecular weight of 581.54 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 44532234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).