[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C29H36FN3O4 — CID 155196950

IUPAC[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCCCC1(CC)c2ccccc2NC(O)C1c1ccc(C(=O)N2CCN(C(=O)C3(O)CC3)CC2)c(F)c1
InChIInChI=1S/C29H36FN3O4/c1-3-11-28(4-2)21-7-5-6-8-23(21)31-25(34)24(28)19-9-10-20(22(30)18-19)26(35)32-14-16-33(17-15-32)27(36)29(37)12-13-29/h5-10,18,24-25,31,34,37H,3-4,11-17H2,1-2H3
InChIKeyBJAKIOGQITZRQQ-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.61
Rot. Bonds6

About [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 155196950) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID155196950
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCCCC1(CC)c2ccccc2NC(O)C1c1ccc(C(=O)N2CCN(C(=O)C3(O)CC3)CC2)c(F)c1
InChIInChI=1S/C29H36FN3O4/c1-3-11-28(4-2)21-7-5-6-8-23(21)31-25(34)24(28)19-9-10-20(22(30)18-19)26(35)32-14-16-33(17-15-32)27(36)29(37)12-13-29/h5-10,18,24-25,31,34,37H,3-4,11-17H2,1-2H3
InChIKeyBJAKIOGQITZRQQ-UHFFFAOYSA-N
XLogP3.61
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

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CID 146244634
(2'S,3R)-1'-(2-fluoro-4-methylbenzoyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166614275
[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621873
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[2,3-dihydro-1H-quinoline-4,1'-cyclodecane]-3-ylphenyl)methanone
CID 146244667
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CID 135120772
(2-fluoro-4-hydroxyphenyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 107674300
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
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[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
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(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 155196950) is [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is CCCC1(CC)c2ccccc2NC(O)C1c1ccc(C(=O)N2CCN(C(=O)C3(O)CC3)CC2)c(F)c1.
What is the InChIKey of [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is BJAKIOGQITZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-3-11-28(4-2)21-7-5-6-8-23(21)31-25(34)24(28)19-9-10-20(22(30)18-19)26(35)32-14-16-33(17-15-32)27(36)29(37)12-13-29/h5-10,18,24-25,31,34,37H,3-4,11-17H2,1-2H3.
What are the key properties of [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 509.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155196950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).