N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H35N3O3 — CID 42804777

IUPACN-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc(N2CCN3c4cc(OC)ccc4CC(C(=O)NC4CCCCC4)C3C2)cc1
InChIInChI=1S/C27H35N3O3/c1-32-22-12-9-21(10-13-22)29-14-15-30-25-17-23(33-2)11-8-19(25)16-24(26(30)18-29)27(31)28-20-6-4-3-5-7-20/h8-13,17,20,24,26H,3-7,14-16,18H2,1-2H3,(H,28,31)
InChIKeyMDZBJCDCGUBURK-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.02
Rot. Bonds5

About N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42804777) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42804777
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc(N2CCN3c4cc(OC)ccc4CC(C(=O)NC4CCCCC4)C3C2)cc1
InChIInChI=1S/C27H35N3O3/c1-32-22-12-9-21(10-13-22)29-14-15-30-25-17-23(33-2)11-8-19(25)16-24(26(30)18-29)27(31)28-20-6-4-3-5-7-20/h8-13,17,20,24,26H,3-7,14-16,18H2,1-2H3,(H,28,31)
InChIKeyMDZBJCDCGUBURK-UHFFFAOYSA-N
XLogP4.02
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898820
(4aS,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125480
(4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129427391
(4aR,5R)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119683
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125486
(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623847
(4aR,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119685
(4aR,5R)-9-methoxy-3-(4-methylphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898922
(4aS,5S)-N-benzyl-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730239
[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
CID 99730054
(4aR,5S)-9-methoxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119594

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42804777) is N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(N2CCN3c4cc(OC)ccc4CC(C(=O)NC4CCCCC4)C3C2)cc1.
What is the InChIKey of N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is MDZBJCDCGUBURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-32-22-12-9-21(10-13-22)29-14-15-30-25-17-23(33-2)11-8-19(25)16-24(26(30)18-29)27(31)28-20-6-4-3-5-7-20/h8-13,17,20,24,26H,3-7,14-16,18H2,1-2H3,(H,28,31).
What are the key properties of N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42804777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).