[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C46H62N4O4 — CID 166144643

IUPAC[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CCCCCCC=O)c3)ccc21
InChIInChI=1S/C46H62N4O4/c1-7-50-43-21-20-37(36-18-15-17-35(26-36)16-11-9-8-10-14-25-51)27-40(43)42(29-46(4,5)32-54-34(3)52)45(50)41-28-39(30-47-44(41)33(2)53-6)49-24-23-48-22-13-12-19-38(48)31-49/h15,17-18,20-21,25-28,30,33,38H,7-14,16,19,22-24,29,31-32H2,1-6H3
InChIKeyQBOOEJKOSDRBTH-UHFFFAOYSA-N
MW735.03 g/mol
LogP9.60
Rot. Bonds17

About [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166144643) has the molecular formula C46H62N4O4 and a molecular weight of 735.03 g/mol. Its IUPAC name is [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166144643
Molecular FormulaC46H62N4O4
Molecular Weight735.03 g/mol
Exact Mass734.48
IUPAC Name[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CCCCCCC=O)c3)ccc21
InChIInChI=1S/C46H62N4O4/c1-7-50-43-21-20-37(36-18-15-17-35(26-36)16-11-9-8-10-14-25-51)27-40(43)42(29-46(4,5)32-54-34(3)52)45(50)41-28-39(30-47-44(41)33(2)53-6)49-24-23-48-22-13-12-19-38(48)31-49/h15,17-18,20-21,25-28,30,33,38H,7-14,16,19,22-24,29,31-32H2,1-6H3
InChIKeyQBOOEJKOSDRBTH-UHFFFAOYSA-N
XLogP9.60
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate with MolForge

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Related Compounds

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
CID 161776064
US11566007, Example A685
CID 156335093
US11566007, Example A518
CID 156335619
US11566007, Example A699
CID 158011467
US11566007, Example A328
CID 156336229
US11566007, Example A539
CID 159375218
US11566007, Example A570
CID 159556072
US11566007, Example A515
CID 161813396
US11566007, Example A553
CID 167335456
Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
US11566007, Example A192
CID 161128027

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166144643) is [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CCCCCCC=O)c3)ccc21.
What is the InChIKey of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is QBOOEJKOSDRBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N4O4/c1-7-50-43-21-20-37(36-18-15-17-35(26-36)16-11-9-8-10-14-25-51)27-40(43)42(29-46(4,5)32-54-34(3)52)45(50)41-28-39(30-47-44(41)33(2)53-6)49-24-23-48-22-13-12-19-38(48)31-49/h15,17-18,20-21,25-28,30,33,38H,7-14,16,19,22-24,29,31-32H2,1-6H3.
What are the key properties of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 735.03 g/mol, XLogP of 9.60, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-[3-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166144643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).