N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide

C29H33N3O — CID 10114124

IUPACN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H33N3O/c33-29(26-14-12-24(13-15-26)23-8-2-1-3-9-23)30-18-6-7-19-31-20-21-32-27(22-31)17-16-25-10-4-5-11-28(25)32/h1-5,8-15,27H,6-7,16-22H2,(H,30,33)
InChIKeyVPTSFCYJNNWWFV-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.00
Rot. Bonds7

About N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide (PubChem CID 10114124) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide
PubChem CID10114124
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H33N3O/c33-29(26-14-12-24(13-15-26)23-8-2-1-3-9-23)30-18-6-7-19-31-20-21-32-27(22-31)17-16-25-10-4-5-11-28(25)32/h1-5,8-15,27H,6-7,16-22H2,(H,30,33)
InChIKeyVPTSFCYJNNWWFV-UHFFFAOYSA-N
XLogP5.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide (CID 10114124) is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide is O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide?
The InChIKey is VPTSFCYJNNWWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c33-29(26-14-12-24(13-15-26)23-8-2-1-3-9-23)30-18-6-7-19-31-20-21-32-27(22-31)17-16-25-10-4-5-11-28(25)32/h1-5,8-15,27H,6-7,16-22H2,(H,30,33).
What are the key properties of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide?
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide has a molecular weight of 439.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-phenylbenzamide is sourced from PubChem (CID 10114124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).