N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride

C22H30ClN3OS — CID 139703041

IUPACN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride
SMILESCc1ccsc1C(=O)NCCCCN1CCN2c3ccccc3CCC2C1.Cl
InChIInChI=1S/C22H29N3OS.ClH/c1-17-10-15-27-21(17)22(26)23-11-4-5-12-24-13-14-25-19(16-24)9-8-18-6-2-3-7-20(18)25;/h2-3,6-7,10,15,19H,4-5,8-9,11-14,16H2,1H3,(H,23,26);1H
InChIKeyGVBLWLHAZMJSMQ-UHFFFAOYSA-N
MW420.02 g/mol
LogP4.13
Rot. Bonds6

About N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride (PubChem CID 139703041) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride
PubChem CID139703041
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride
SMILESCc1ccsc1C(=O)NCCCCN1CCN2c3ccccc3CCC2C1.Cl
InChIInChI=1S/C22H29N3OS.ClH/c1-17-10-15-27-21(17)22(26)23-11-4-5-12-24-13-14-25-19(16-24)9-8-18-6-2-3-7-20(18)25;/h2-3,6-7,10,15,19H,4-5,8-9,11-14,16H2,1H3,(H,23,26);1H
InChIKeyGVBLWLHAZMJSMQ-UHFFFAOYSA-N
XLogP4.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.02
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-methylthiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride (CID 139703041) is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride is Cc1ccsc1C(=O)NCCCCN1CCN2c3ccccc3CCC2C1.Cl.
What is the InChIKey of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride?
The InChIKey is GVBLWLHAZMJSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS.ClH/c1-17-10-15-27-21(17)22(26)23-11-4-5-12-24-13-14-25-19(16-24)9-8-18-6-2-3-7-20(18)25;/h2-3,6-7,10,15,19H,4-5,8-9,11-14,16H2,1H3,(H,23,26);1H.
What are the key properties of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride?
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride has a molecular weight of 420.02 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-methylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 139703041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).