N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride

C32H40ClN3O2 — CID 45265833

IUPACN-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride
SMILESCOc1ccc2c(c1)CCC1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21.Cl
InChIInChI=1S/C32H39N3O2.ClH/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27;/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36);1H
InChIKeyWQWMKPVYJWSLMO-UHFFFAOYSA-N
MW534.14 g/mol
LogP6.09
Rot. Bonds6

About N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride

N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride (PubChem CID 45265833) has the molecular formula C32H40ClN3O2 and a molecular weight of 534.14 g/mol. Its IUPAC name is N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride
PubChem CID45265833
Molecular FormulaC32H40ClN3O2
Molecular Weight534.14 g/mol
Exact Mass533.28
IUPAC NameN-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride
SMILESCOc1ccc2c(c1)CCC1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21.Cl
InChIInChI=1S/C32H39N3O2.ClH/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27;/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36);1H
InChIKeyWQWMKPVYJWSLMO-UHFFFAOYSA-N
XLogP6.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.14
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride (CID 45265833) is N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride is COc1ccc2c(c1)CCC1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21.Cl.
What is the InChIKey of N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride?
The InChIKey is WQWMKPVYJWSLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2.ClH/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27;/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36);1H.
What are the key properties of N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride?
N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride has a molecular weight of 534.14 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 45265833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).