2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C27H29ClFN5O7 — CID 129310227

IUPAC2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CCN2C(=O)N(OC(O)N3CCC(CCc4ccc(Cl)cc4)CC3)C(=O)C2C1
InChIInChI=1S/C27H29ClFN5O7/c28-20-6-3-17(4-7-20)1-2-18-9-11-30(12-10-18)27(38)41-33-25(36)23-16-31(13-14-32(23)26(33)37)24(35)19-5-8-21(29)22(15-19)34(39)40/h3-8,15,18,23,27,38H,1-2,9-14,16H2
InChIKeyAGTJQWIJAZCBHV-UHFFFAOYSA-N
MW590.01 g/mol
LogP3.03
Rot. Bonds8

About 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 129310227) has the molecular formula C27H29ClFN5O7 and a molecular weight of 590.01 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID129310227
Molecular FormulaC27H29ClFN5O7
Molecular Weight590.01 g/mol
Exact Mass589.17
IUPAC Name2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CCN2C(=O)N(OC(O)N3CCC(CCc4ccc(Cl)cc4)CC3)C(=O)C2C1
InChIInChI=1S/C27H29ClFN5O7/c28-20-6-3-17(4-7-20)1-2-18-9-11-30(12-10-18)27(38)41-33-25(36)23-16-31(13-14-32(23)26(33)37)24(35)19-5-8-21(29)22(15-19)34(39)40/h3-8,15,18,23,27,38H,1-2,9-14,16H2
InChIKeyAGTJQWIJAZCBHV-UHFFFAOYSA-N
XLogP3.03
TPSA136.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.01
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570122
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 71710925
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
2-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-7-(morpholine-4-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 118525696
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 129310227) is 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CCN2C(=O)N(OC(O)N3CCC(CCc4ccc(Cl)cc4)CC3)C(=O)C2C1.
What is the InChIKey of 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is AGTJQWIJAZCBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O7/c28-20-6-3-17(4-7-20)1-2-18-9-11-30(12-10-18)27(38)41-33-25(36)23-16-31(13-14-32(23)26(33)37)24(35)19-5-8-21(29)22(15-19)34(39)40/h3-8,15,18,23,27,38H,1-2,9-14,16H2.
What are the key properties of 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 590.01 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-hydroxymethoxy]-7-(4-fluoro-3-nitrobenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 129310227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).